Chemoinformaics analysis of ENT-KAURAN-16BETA,17-DIOL
Molecular Weight | 306.49 | nRot | 1 |
Heavy Atom Molecular Weight | 272.218 | nRig | 19 |
Exact Molecular Weight | 306.256 | nRing | 4 |
Solubility: LogS | -4.814 | nHRing | 0 |
Solubility: LogP | 4.614 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 57.675 |
nHD | 2 | BPOL | 34.109 |
QED | 0.764 |
Synth | 5.532 |
Natural Product Likeliness | 3.499 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.896 |
MDCK | 0.0000156 |
BBB | 0.734 |
PPB | 0.949136 |
VDSS | 1.37 |
FU | 0.0500525 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.373 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.86 |
CYP2c9-inh | 0.191 |
CYP2c9-sub | 0.492 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.692 |
CYP3a4-inh | 0.493 |
CYP3a4-sub | 0.156 |
CL | 13.567 |
T12 | 0.099 |
hERG | 0.015 |
Ames | 0.013 |
ROA | 0.036 |
SkinSen | 0.089 |
Carcinogencity | 0.027 |
EI | 0.234 |
Respiratory | 0.895 |
NR-Aromatase | 0.824 |
Antiviral | No |
Prediction | 0.667593 |