Chemoinformaics analysis of (4AR,6AR,6AR,6BR,8R,8AR,10S,12AR,14BR)-8,10-DIHYDROXY-2,2,4A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-6A-CARBOXYLIC ACID
Molecular Weight | 472.71 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 6 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -6.799 | nHRing | 0 |
Solubility: LogP | 7.327 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | 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 | 4 |
No. of Hydrogen atom | 48 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.3141 |
nHD | 3 | BPOL | 49.0219 |
QED | 0.382 |
Synth | 3.621 |
Natural Product Likeliness | 1.582 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.58 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.593 |
MDCK | 0.0000179 |
BBB | 0.3 |
PPB | 0.980387 |
VDSS | 1.384 |
FU | 0.0244767 |
CYP1A2-inh | 0.212 |
CYP1A2-sub | 0.192 |
CYP2c19-inh | 0.332 |
CYP2c19-sub | 0.693 |
CYP2c9-inh | 0.389 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.103 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.445 |
CYP3a4-sub | 0.155 |
CL | 8.495 |
T12 | 0.094 |
hERG | 0.02 |
Ames | 0.004 |
ROA | 0.01 |
SkinSen | 0.958 |
Carcinogencity | 0.067 |
EI | 0.322 |
Respiratory | 0.506 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.670397 |