Chemoinformaics analysis of (3R,4AR,6AS,10AS,10BR)-3-ETHENYL-3,4A,7,7,10A-PENTAMETHYL-2,5,6,6A,8,9,10,10B-OCTAHYDRO-1H-BENZO[F]CHROMENE
Molecular Weight | 290.491 | nRot | 1 |
Heavy Atom Molecular Weight | 256.219 | nRig | 12 |
Exact Molecular Weight | 290.261 | nRing | 3 |
Solubility: LogS | -4.18 | nHRing | 1 |
Solubility: LogP | 3.281 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 56.873 |
nHD | 0 | BPOL | 35.845 |
QED | 0.825 |
Synth | 1.505 |
Natural Product Likeliness | -0.02 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.639 |
Pgp-sub | 0.013 |
HIA | 0.004 |
CACO-2 | -4.581 |
MDCK | 0.0000307 |
BBB | 0.419 |
PPB | 0.940457 |
VDSS | 0.862 |
FU | 0.0289163 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.952 |
CYP2c19-inh | 0.926 |
CYP2c19-sub | 0.791 |
CYP2c9-inh | 0.554 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.052 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.553 |
CYP3a4-sub | 0.662 |
CL | 9.246 |
T12 | 0.659 |
hERG | 0.143 |
Ames | 0.354 |
ROA | 0.018 |
SkinSen | 0.934 |
Carcinogencity | 0.331 |
EI | 0.47 |
Respiratory | 0.047 |
NR-Aromatase | 0.521 |
Antiviral | No |
Prediction | 0.721384 |