Chemoinformaics analysis of (4as,5s,6r,8ar)-5,6,8a-trimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Molecular Weight | 332.44 | nRot | 4 |
Heavy Atom Molecular Weight | 304.216 | nRig | 17 |
Exact Molecular Weight | 332.199 | nRing | 3 |
Solubility: LogS | -3.682 | nHRing | 1 |
Solubility: LogP | 4.301 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 3 | APOL | 55.2782 |
nHD | 1 | BPOL | 31.5618 |
QED | 0.832 |
Synth | 4.466 |
Natural Product Likeliness | 2.618 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.049 |
Pgp-sub | 0.003 |
HIA | 0.026 |
CACO-2 | -5.36 |
MDCK | 0.000024 |
BBB | 0.197 |
PPB | 0.972309 |
VDSS | 0.795 |
FU | 0.0316502 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.501 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.077 |
CYP2c9-inh | 0.254 |
CYP2c9-sub | 0.333 |
CYP2d6-inh | 0.082 |
CYP2d6-sub | 0.332 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.138 |
CL | 4.889 |
T12 | 0.841 |
hERG | 0.05 |
Ames | 0.004 |
ROA | 0.636 |
SkinSen | 0.897 |
Carcinogencity | 0.573 |
EI | 0.426 |
Respiratory | 0.967 |
NR-Aromatase | 0.359 |
Antiviral | Yes |
Prediction | 0.743911 |