Chemoinformaics analysis of (6AS,6BS,8AS,12AR,14AR)-3-HYDROXY-4,6A,6B,8A,11,14A-HEXAMETHYL-8,9,12,12A,13,14-HEXAHYDRO-7H-PICEN-2-ONE
Molecular Weight | 404.594 | nRot | 0 |
Heavy Atom Molecular Weight | 368.306 | nRig | 27 |
Exact Molecular Weight | 404.272 | nRing | 5 |
Solubility: LogS | -5.084 | nHRing | 0 |
Solubility: LogP | 6.617 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 72.3685 |
nHD | 1 | BPOL | 36.9835 |
QED | 0.446 |
Synth | 5.034 |
Natural Product Likeliness | 2.95 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.812 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.843 |
MDCK | 0.0000122 |
BBB | 0.05 |
PPB | 0.985679 |
VDSS | 6.792 |
FU | 0.0538878 |
CYP1A2-inh | 0.143 |
CYP1A2-sub | 0.687 |
CYP2c19-inh | 0.379 |
CYP2c19-sub | 0.897 |
CYP2c9-inh | 0.183 |
CYP2c9-sub | 0.779 |
CYP2d6-inh | 0.791 |
CYP2d6-sub | 0.238 |
CYP3a4-inh | 0.231 |
CYP3a4-sub | 0.737 |
CL | 14.55 |
T12 | 0.13 |
hERG | 0.013 |
Ames | 0.257 |
ROA | 0.343 |
SkinSen | 0.697 |
Carcinogencity | 0.683 |
EI | 0.828 |
Respiratory | 0.937 |
NR-Aromatase | 0.915 |
Antiviral | Yes |
Prediction | 0.763923 |