Chemoinformaics analysis of 3?, 28-dihydroxyolean-12-ene
Molecular Weight | 1061.27 | nRot | 11 |
Heavy Atom Molecular Weight | 972.562 | nRig | 50 |
Exact Molecular Weight | 1060.58 | nRing | 9 |
Solubility: LogS | -2.296 | nHRing | 4 |
Solubility: LogP | 0.957 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 162 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 74 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 53 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 164.03 |
nHD | 13 | BPOL | 102.17 |
QED | 0.088 |
Synth | 6.808 |
Natural Product Likeliness | 2.384 |
NR-PPAR-gamma | 0.667 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.289 |
Pgp-sub | 0.01 |
HIA | 0.998 |
CACO-2 | -5.975 |
MDCK | 0.000213927 |
BBB | 0.111 |
PPB | 0.664775 |
VDSS | -0.103 |
FU | 0.172014 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.034 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.122 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.041 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.009 |
CL | 0.361 |
T12 | 0.019 |
hERG | 0.002 |
Ames | 0.075 |
ROA | 0.239 |
SkinSen | 0 |
Carcinogencity | 0.012 |
EI | 0.001 |
Respiratory | 0.138 |
NR-Aromatase | 0.747 |
Antiviral | Yes |
Prediction | 0.855505 |