Chemoinformaics analysis of 7-Isopropyl-1,4-dimethyl-azulen-2-ol
Molecular Weight | 214.308 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 11 |
Exact Molecular Weight | 214.136 | nRing | 2 |
Solubility: LogS | -5.019 | nHRing | 0 |
Solubility: LogP | 4.704 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 2 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 1 | APOL | 37.8543 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.751 |
Synth | 2.197 |
Natural Product Likeliness | 0.869 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.354 |
Pgp-sub | 0.037 |
HIA | 0.015 |
CACO-2 | -4.743 |
MDCK | 0.0000188 |
BBB | 0.741 |
PPB | 0.974936 |
VDSS | 1.331 |
FU | 0.0152044 |
CYP1A2-inh | 0.941 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.765 |
CYP2c19-sub | 0.682 |
CYP2c9-inh | 0.598 |
CYP2c9-sub | 0.895 |
CYP2d6-inh | 0.915 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.478 |
CYP3a4-sub | 0.456 |
CL | 7.893 |
T12 | 0.222 |
hERG | 0.02 |
Ames | 0.632 |
ROA | 0.249 |
SkinSen | 0.764 |
Carcinogencity | 0.668 |
EI | 0.986 |
Respiratory | 0.846 |
NR-Aromatase | 0.031 |
Antiviral | No |
Prediction | 0.584564 |