Chemoinformaics analysis of (3R,4R,4AR,6AR,6AS,6BR,8AR,10S,12AS)-4A-(HYDROXYMETHYL)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12-DODECAHYDROPICENE-3,4,10-TRIOL
Molecular Weight | 472.71 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 7 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -3.503 | nHRing | 0 |
Solubility: LogP | 3.162 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | 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 | 3 |
No. of Hydrogen atom | 48 | 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 | 85.3141 |
nHD | 4 | BPOL | 48.1539 |
QED | 0.69 |
Synth | 1.327 |
Natural Product Likeliness | -0.808 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.06 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.372 |
MDCK | 0.0000382 |
BBB | 0.122 |
PPB | 0.944699 |
VDSS | 0.968 |
FU | 0.0389895 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.727 |
CYP2c19-inh | 0.838 |
CYP2c19-sub | 0.164 |
CYP2c9-inh | 0.583 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.158 |
CYP2d6-sub | 0.68 |
CYP3a4-inh | 0.07 |
CYP3a4-sub | 0.281 |
CL | 10.739 |
T12 | 0.571 |
hERG | 0.21 |
Ames | 0.011 |
ROA | 0.016 |
SkinSen | 0.186 |
Carcinogencity | 0.428 |
EI | 0.98 |
Respiratory | 0.035 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.682174 |