Chemoinformaics analysis of (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-TETRAMETHYL-15-[(2R)-5,5,6-TRIMETHYLHEPT-6-EN-2-YL]PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECAN-6-OL
Molecular Weight | 454.783 | nRot | 5 |
Heavy Atom Molecular Weight | 400.351 | nRig | 18 |
Exact Molecular Weight | 454.417 | nRing | 5 |
Solubility: LogS | -2.577 | nHRing | 0 |
Solubility: LogP | 1.041 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 90.2488 |
nHD | 1 | BPOL | 54.1732 |
QED | 0.622 |
Synth | 4.49 |
Natural Product Likeliness | 3.152 |
NR-PPAR-gamma | 0.836 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.038 |
CACO-2 | -4.841 |
MDCK | 0.0000566 |
BBB | 0.966 |
PPB | 0.5396 |
VDSS | 0.695 |
FU | 0.573763 |
CYP1A2-inh | 0.111 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.37 |
CYP2c9-inh | 0.107 |
CYP2c9-sub | 0.122 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.381 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.295 |
CL | 7.478 |
T12 | 0.292 |
hERG | 0.009 |
Ames | 0.052 |
ROA | 0.464 |
SkinSen | 0.14 |
Carcinogencity | 0.049 |
EI | 0.034 |
Respiratory | 0.707 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.584669 |