Cat.NO.:A218380 Purity:97%
Product Details of [ 1012057-52-1 ]
CAS No. : | 1012057-52-1 |
Formula : |
C17H14N4O |
M.W : |
290.32
|
SMILES Code : | NC1=CC2=C(NC3=CC=CC(C#C)=C3)N=CN=C2C=C1OC |
MDL No. : | MFCD16877567 |
InChI Key : | GXTDIHSVUDHDCI-UHFFFAOYSA-N |
Pubchem ID : | 53486749 |
Safety of [ 1012057-52-1 ]
GHS Pictogram: | ![]() |
Signal Word: | Warning |
Hazard Statements: | H302 |
Precautionary Statements: | P280-P305+P351+P338 |
Computational Chemistry of [ 1012057-52-1 ] Show Less
Physicochemical Properties
Num. heavy atoms | 22 |
Num. arom. heavy atoms | 16 |
Fraction Csp3 | 0.06 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 87.91 |
TPSA ?
Topological Polar Surface Area: Calculated from |
73.06 Ų |
Lipophilicity
Log Po/w (iLOGP)?
iLOGP: in-house physics-based method implemented from |
2.75 |
Log Po/w (XLOGP3)?
XLOGP3: Atomistic and knowledge-based method calculated by |
2.95 |
Log Po/w (WLOGP)?
WLOGP: Atomistic method implemented from |
3.03 |
Log Po/w (MLOGP)?
MLOGP: Topological method implemented from |
2.36 |
Log Po/w (SILICOS-IT)?
SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.64 |
Consensus Log Po/w?
Consensus Log Po/w: Average of all five predictions |
2.75 |
Water Solubility
Log S (ESOL):?
ESOL: Topological method implemented from |
-3.84 |
Solubility | 0.0421 mg/ml ; 0.000145 mol/l |
Class?
Solubility class: Log S scale |
Soluble |
Log S (Ali)?
Ali: Topological method implemented from |
-4.15 |
Solubility | 0.0207 mg/ml ; 0.0000713 mol/l |
Class?
Solubility class: Log S scale |
Moderately soluble |
Log S (SILICOS-IT)?
SILICOS-IT: Fragmental method calculated by |
-5.74 |
Solubility | 0.000526 mg/ml ; 0.00000181 mol/l |
Class?
Solubility class: Log S scale |
Moderately soluble |
Pharmacokinetics
GI absorption?
Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant?
BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
P-gp substrate?
P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor?
Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
CYP2C19 inhibitor?
Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor?
Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
Yes |
CYP2D6 inhibitor?
Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
Yes |
CYP3A4 inhibitor?
Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
Yes |
Log Kp (skin permeation)?
Skin permeation: QSPR model implemented from |
-5.98 cm/s |
Druglikeness
Lipinski?
Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose?
Ghose filter: implemented from |
None |
Veber?
Veber (GSK) filter: implemented from |
0.0 |
Egan?
Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge?
Muegge (Bayer) filter: implemented from |
0.0 |
Bioavailability Score?
Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
Medicinal Chemistry
PAINS?
Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk?
Structural Alert: implemented from |
2.0 alert: heavy_metal |
Leadlikeness?
Leadlikeness: implemented from |
No; 1 violation:MW<0.0 |
Synthetic accessibility?
Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.49 |
Application In Synthesis of [ 1012057-52-1 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
- Downstream synthetic route of [ 1012057-52-1 ]
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