Chemoinformaics analysis of (4AR,5S,6R,8AR)-5-(2-CARBOXYETHYL)-5,6,8A-TRIMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
Molecular Weight | 294.391 | nRot | 4 |
Heavy Atom Molecular Weight | 268.183 | nRig | 13 |
Exact Molecular Weight | 294.183 | nRing | 2 |
Solubility: LogS | -3.662 | nHRing | 0 |
Solubility: LogP | 2.918 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 48.9346 |
nHD | 2 | BPOL | 27.8194 |
QED | 0.828 |
Synth | 4.004 |
Natural Product Likeliness | 2.89 |
NR-PPAR-gamma | 0.88 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.048 |
Pgp-sub | 0 |
HIA | 0.021 |
CACO-2 | -5.627 |
MDCK | 0.0000132 |
BBB | 0.063 |
PPB | 0.953028 |
VDSS | 0.434 |
FU | 0.0462002 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.464 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.092 |
CYP2c9-inh | 0.061 |
CYP2c9-sub | 0.387 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.044 |
CL | 2.366 |
T12 | 0.873 |
hERG | 0.013 |
Ames | 0.005 |
ROA | 0.141 |
SkinSen | 0.128 |
Carcinogencity | 0.168 |
EI | 0.164 |
Respiratory | 0.859 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.728302 |