Chemoinformaics analysis of (4S,4AS,8AR)-4,8A-DIMETHYL-1,2,3,4,5,6,7,8-OCTAHYDRONAPHTHALEN-4A-OL
Molecular Weight | 182.307 | nRot | 0 |
Heavy Atom Molecular Weight | 160.131 | nRig | 11 |
Exact Molecular Weight | 182.167 | nRing | 2 |
Solubility: LogS | -3.265 | nHRing | 0 |
Solubility: LogP | 3.371 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 35.5114 |
nHD | 1 | BPOL | 22.0706 |
QED | 0.61 |
Synth | 3.801 |
Natural Product Likeliness | 2.025 |
NR-PPAR-gamma | 0.057 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.449 |
MDCK | 0.0000151 |
BBB | 0.801 |
PPB | 0.928577 |
VDSS | 1.316 |
FU | 0.0728138 |
CYP1A2-inh | 0.183 |
CYP1A2-sub | 0.782 |
CYP2c19-inh | 0.218 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.534 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.596 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.332 |
CL | 12.79 |
T12 | 0.179 |
hERG | 0.042 |
Ames | 0.04 |
ROA | 0.04 |
SkinSen | 0.794 |
Carcinogencity | 0.105 |
EI | 0.817 |
Respiratory | 0.781 |
NR-Aromatase | 0.302 |
Antiviral | Yes |
Prediction | 0.57662 |