Chemoinformaics analysis of 2-[(2R,4AS,6S,8AS)-6-HYDROXY-4A-METHYL-8-METHYLIDENE-1,2,3,4,5,6,7,8A-OCTAHYDRONAPHTHALEN-2-YL]PROP-2-ENOIC ACID
Molecular Weight | 250.338 | nRot | 2 |
Heavy Atom Molecular Weight | 228.162 | nRig | 14 |
Exact Molecular Weight | 250.157 | nRing | 2 |
Solubility: LogS | -2.648 | nHRing | 0 |
Solubility: LogP | 1.88 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | 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 | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 42.1254 |
nHD | 2 | BPOL | 22.9386 |
QED | 0.585 |
Synth | 4.436 |
Natural Product Likeliness | 3.07 |
NR-PPAR-gamma | 0.47 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.077 |
CACO-2 | -5.089 |
MDCK | 0.00000786 |
BBB | 0.589 |
PPB | 0.646649 |
VDSS | 0.269 |
FU | 0.373979 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.339 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.171 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.259 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.174 |
CL | 5.986 |
T12 | 0.5 |
hERG | 0.014 |
Ames | 0.029 |
ROA | 0.505 |
SkinSen | 0.084 |
Carcinogencity | 0.788 |
EI | 0.149 |
Respiratory | 0.934 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.89305 |