Chemoinformaics analysis of (3R,4R,4AR,5R,6AR,6AS,6BR,8AR,10S,12AR,14BS)-4A-(HYDROXYMETHYL)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-3,4,5,10-TETROL
Molecular Weight | 490.725 | nRot | 1 |
Heavy Atom Molecular Weight | 440.325 | nRig | 6 |
Exact Molecular Weight | 490.366 | nRing | 5 |
Solubility: LogS | -0.08 | nHRing | 0 |
Solubility: LogP | -2.364 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | 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 | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 87.4497 |
nHD | 5 | BPOL | 50.1604 |
QED | 0.266 |
Synth | 3.566 |
Natural Product Likeliness | 1.517 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.117 |
HIA | 0.919 |
CACO-2 | -5.224 |
MDCK | 0.00151478 |
BBB | 0.773 |
PPB | 0.106827 |
VDSS | 1.13 |
FU | 0.741596 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.267 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.009 |
CL | 1.735 |
T12 | 0.576 |
hERG | 0.055 |
Ames | 0.071 |
ROA | 0.041 |
SkinSen | 0.06 |
Carcinogencity | 0.013 |
EI | 0.084 |
Respiratory | 0.051 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.558559 |