Chemoinformaics analysis of 2-BENZYL-3H-QUINAZOLIN-4-ONE
Molecular Weight | 236.274 | nRot | 2 |
Heavy Atom Molecular Weight | 224.178 | nRig | 12 |
Exact Molecular Weight | 236.095 | nRing | 3 |
Solubility: LogS | -4.4 | nHRing | 1 |
Solubility: LogP | 3.555 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 1 | No. of Arom Bond | 17 |
nHA | 2 | APOL | 36.0535 |
nHD | 1 | BPOL | 14.6165 |
QED | 0.768 |
Synth | 1.403 |
Natural Product Likeliness | -1.43 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.105 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.555 |
MDCK | 0.0000331 |
BBB | 0.664 |
PPB | 0.989501 |
VDSS | 0.886 |
FU | 0.0267667 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.686 |
CYP2c19-inh | 0.95 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.799 |
CYP2c9-sub | 0.589 |
CYP2d6-inh | 0.068 |
CYP2d6-sub | 0.372 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.291 |
CL | 11.877 |
T12 | 0.13 |
hERG | 0.16 |
Ames | 0.297 |
ROA | 0.026 |
SkinSen | 0.165 |
Carcinogencity | 0.739 |
EI | 0.767 |
Respiratory | 0.103 |
NR-Aromatase | 0.098 |
Antiviral | Yes |
Prediction | 0.729945 |