Chemoinformaics analysis of (+)-6-Iso-Propenyl-4,8-Alpha-Dimethyl-4-Alpha-(R)-5,6-(R)-7,8,8-Alpha(R)-Hexahydro-2-(1h) Napthalenone
Molecular Weight | 220.356 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 220.183 | nRing | 2 |
Solubility: LogS | -4.137 | nHRing | 0 |
Solubility: LogP | 3.971 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.666 |
Synth | 4.222 |
Natural Product Likeliness | 2.949 |
NR-PPAR-gamma | 0.148 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.16 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.524 |
MDCK | 0.0000179 |
BBB | 0.973 |
PPB | 0.834727 |
VDSS | 1.833 |
FU | 0.116613 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.559 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.188 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.501 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.453 |
CL | 15.464 |
T12 | 0.121 |
hERG | 0.008 |
Ames | 0.013 |
ROA | 0.021 |
SkinSen | 0.055 |
Carcinogencity | 0.688 |
EI | 0.523 |
Respiratory | 0.786 |
NR-Aromatase | 0.046 |
Antiviral | Yes |
Prediction | 0.905645 |