Chemoinformaics analysis of METHYL (2R,4AS,6AR,6AS,14AS,14BR)-10-HYDROXY-2,4A,6A,6A,9,14A-HEXAMETHYL-11-OXO-1,3,4,5,6,13,14,14B-OCTAHYDROPICENE-2-CARBOXYLATE
Molecular Weight | 464.646 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 21 |
Exact Molecular Weight | 464.293 | nRing | 5 |
Solubility: LogS | -3.348 | nHRing | 0 |
Solubility: LogP | 2.057 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 79.9797 |
nHD | 1 | BPOL | 43.6003 |
QED | 0.808 |
Synth | 4.073 |
Natural Product Likeliness | 2.12 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.009 |
HIA | 0.005 |
CACO-2 | -4.801 |
MDCK | 0.000024 |
BBB | 0.996 |
PPB | 0.59707 |
VDSS | 1.713 |
FU | 0.299386 |
CYP1A2-inh | 0.137 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.546 |
CYP2c19-sub | 0.957 |
CYP2c9-inh | 0.085 |
CYP2c9-sub | 0.548 |
CYP2d6-inh | 0.385 |
CYP2d6-sub | 0.866 |
CYP3a4-inh | 0.839 |
CYP3a4-sub | 0.948 |
CL | 8.205 |
T12 | 0.375 |
hERG | 0.037 |
Ames | 0.055 |
ROA | 0.845 |
SkinSen | 0.013 |
Carcinogencity | 0.301 |
EI | 0.014 |
Respiratory | 0.963 |
NR-Aromatase | 0.743 |
Antiviral | Yes |
Prediction | 0.773499 |