Chemoinformaics analysis of (1S,4S,6S,9S,10R,14S)-6-ETHENYL-6,9,14-TRIMETHYLTETRACYCLO[8.5.0.01,14.04,9]PENTADECANE
Molecular Weight | 272.476 | nRot | 1 |
Heavy Atom Molecular Weight | 240.22 | nRig | 11 |
Exact Molecular Weight | 272.25 | nRing | 4 |
Solubility: LogS | -2.479 | nHRing | 0 |
Solubility: LogP | 2.762 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 54.7374 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.602 |
Synth | 1.426 |
Natural Product Likeliness | 0.422 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.008 |
HIA | 0.012 |
CACO-2 | -4.416 |
MDCK | 0.0000193 |
BBB | 0.25 |
PPB | 0.931718 |
VDSS | 1.466 |
FU | 0.072773 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.408 |
CYP2c19-inh | 0.781 |
CYP2c19-sub | 0.126 |
CYP2c9-inh | 0.287 |
CYP2c9-sub | 0.856 |
CYP2d6-inh | 0.839 |
CYP2d6-sub | 0.875 |
CYP3a4-inh | 0.208 |
CYP3a4-sub | 0.225 |
CL | 14.731 |
T12 | 0.763 |
hERG | 0.037 |
Ames | 0.582 |
ROA | 0.179 |
SkinSen | 0.931 |
Carcinogencity | 0.791 |
EI | 0.995 |
Respiratory | 0.75 |
NR-Aromatase | 0.031 |
Antiviral | No |
Prediction | 0.679464 |