Chemoinformaics analysis of 3-ALPHA-HYDROXY-URS-9-12-DIEN-24-OIC-ACID
Molecular Weight | 336.296 | nRot | 3 |
Heavy Atom Molecular Weight | 320.168 | nRig | 18 |
Exact Molecular Weight | 336.085 | nRing | 3 |
Solubility: LogS | -1.47 | nHRing | 1 |
Solubility: LogP | 0.523 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 43.8047 |
nHD | 4 | BPOL | 21.2593 |
QED | 0.34 |
Synth | 4.738 |
Natural Product Likeliness | 1.901 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.059 |
HIA | 0.833 |
CACO-2 | -5.676 |
MDCK | 0.0000164 |
BBB | 0.64 |
PPB | 0.819023 |
VDSS | 0.65 |
FU | 0.183925 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.11 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.269 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.178 |
CL | 13.406 |
T12 | 0.877 |
hERG | 0.033 |
Ames | 0.035 |
ROA | 0.158 |
SkinSen | 0.425 |
Carcinogencity | 0.285 |
EI | 0.013 |
Respiratory | 0.029 |
NR-Aromatase | 0.81 |
Antiviral | Yes |
Prediction | 0.754402 |