Chemoinformaics analysis of (1S,3R,6S,8R,11S,12S,14S,15R,16R)-7,7,12,16-TETRAMETHYL-15-[(2R)-6-METHYL-5-METHYLIDENEHEPTAN-2-YL]PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANE-6,14-DIOL
Molecular Weight | 456.755 | nRot | 5 |
Heavy Atom Molecular Weight | 404.339 | nRig | 11 |
Exact Molecular Weight | 456.397 | nRing | 5 |
Solubility: LogS | -3.053 | nHRing | 0 |
Solubility: LogP | 2.026 | 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 | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 88.0472 |
nHD | 2 | BPOL | 52.1668 |
QED | 0.577 |
Synth | 2.53 |
Natural Product Likeliness | 0.869 |
NR-PPAR-gamma | 0.469 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.245 |
HIA | 0.006 |
CACO-2 | -4.332 |
MDCK | 0.0000153 |
BBB | 0.739 |
PPB | 0.915163 |
VDSS | 1.618 |
FU | 0.0778593 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.112 |
CYP2c19-inh | 0.661 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.392 |
CYP2d6-inh | 0.134 |
CYP2d6-sub | 0.646 |
CYP3a4-inh | 0.251 |
CYP3a4-sub | 0.176 |
CL | 8.377 |
T12 | 0.569 |
hERG | 0.021 |
Ames | 0.549 |
ROA | 0.941 |
SkinSen | 0.071 |
Carcinogencity | 0.907 |
EI | 0.989 |
Respiratory | 0.966 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.593152 |