Chemoinformaics analysis of 2,3,12-TRIHYDROXY-4,6A,6B,11,12,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,11,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID
Molecular Weight | 518.691 | nRot | 2 |
Heavy Atom Molecular Weight | 472.323 | nRig | 28 |
Exact Molecular Weight | 518.324 | nRing | 5 |
Solubility: LogS | -3.506 | nHRing | 0 |
Solubility: LogP | 3.187 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.3865 |
nHD | 5 | BPOL | 47.8835 |
QED | 0.345 |
Synth | 5.187 |
Natural Product Likeliness | 3.164 |
NR-PPAR-gamma | 0.872 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.725 |
CACO-2 | -5.902 |
MDCK | 0.0000612 |
BBB | 0.808 |
PPB | 0.93881 |
VDSS | 0.518 |
FU | 0.0652925 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.75 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.829 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.134 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.065 |
CL | 1.382 |
T12 | 0.102 |
hERG | 0 |
Ames | 0.024 |
ROA | 0.209 |
SkinSen | 0.006 |
Carcinogencity | 0.05 |
EI | 0.052 |
Respiratory | 0.974 |
NR-Aromatase | 0.787 |
Antiviral | Yes |
Prediction | 0.638073 |