Chemoinformaics analysis of (1R,4AS,8AR)-4,7-DIMETHYL-1-PROPAN-2-YL-1,2,4A,5,6,8A-HEXAHYDRONAPHTHALENE
Molecular Weight | 204.357 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 30 |
Exact Molecular Weight | 204.188 | nRing | 2 |
Solubility: LogS | -3.99 | nHRing | 0 |
Solubility: LogP | 4.315 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.378 |
Synth | 5.628 |
Natural Product Likeliness | 0.893 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.056 |
HIA | 0.024 |
CACO-2 | -5.314 |
MDCK | 0.00000465 |
BBB | 0.295 |
PPB | 0.943303 |
VDSS | 1.597 |
FU | 0.015572 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.743 |
CYP2c19-inh | 0.867 |
CYP2c19-sub | 0.886 |
CYP2c9-inh | 0.935 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.873 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.97 |
CYP3a4-sub | 0.716 |
CL | 4.691 |
T12 | 0.51 |
hERG | 0.875 |
Ames | 0.083 |
ROA | 0.515 |
SkinSen | 0.032 |
Carcinogencity | 0.066 |
EI | 0.006 |
Respiratory | 0.85 |
NR-Aromatase | 0.875 |
Antiviral | Yes |
Prediction | 0.905931 |