Chemoinformaics analysis of 6-Isopropenyl-4,8a-dimethyldecahydro-1-naphthalenol
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 222.198 | nRing | 2 |
Solubility: LogS | -4.07 | nHRing | 0 |
Solubility: LogP | 3.903 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | 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 | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.669 |
Synth | 3.958 |
Natural Product Likeliness | 2.994 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.535 |
MDCK | 0.0000174 |
BBB | 0.943 |
PPB | 0.77808 |
VDSS | 1.199 |
FU | 0.142308 |
CYP1A2-inh | 0.161 |
CYP1A2-sub | 0.705 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.85 |
CYP2c9-inh | 0.207 |
CYP2c9-sub | 0.618 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.302 |
CL | 16.415 |
T12 | 0.126 |
hERG | 0.036 |
Ames | 0.014 |
ROA | 0.053 |
SkinSen | 0.179 |
Carcinogencity | 0.063 |
EI | 0.15 |
Respiratory | 0.833 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.895725 |