Chemoinformaics analysis of (1R,3R,4S,4AR,6R)-4,4A-DIMETHYL-6-PROP-1-EN-2-YL-2,3,4,5,6,7-HEXAHYDRO-1H-NAPHTHALENE-1,3-DIOL
Molecular Weight | 236.355 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 12 |
Exact Molecular Weight | 236.178 | nRing | 2 |
Solubility: LogS | -3.098 | nHRing | 0 |
Solubility: LogP | 2.639 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 42.657 |
nHD | 2 | BPOL | 24.077 |
QED | 0.687 |
Synth | 4.642 |
Natural Product Likeliness | 3.282 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.046 |
CACO-2 | -4.489 |
MDCK | 0.0000176 |
BBB | 0.891 |
PPB | 0.511368 |
VDSS | 1.337 |
FU | 0.395819 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.446 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.831 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.484 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.612 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.33 |
CL | 11.927 |
T12 | 0.104 |
hERG | 0.011 |
Ames | 0.015 |
ROA | 0.085 |
SkinSen | 0.024 |
Carcinogencity | 0.93 |
EI | 0.087 |
Respiratory | 0.899 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.931397 |