Chemoinformaics analysis of (4AR,5S,6R,8AR)-5-[2-(2-METHOXY-5-OXO-2H-FURAN-4-YL)ETHYL]-5,6,8A-TRIMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
Molecular Weight | 362.466 | nRot | 5 |
Heavy Atom Molecular Weight | 332.226 | nRig | 17 |
Exact Molecular Weight | 362.209 | nRing | 3 |
Solubility: LogS | -4.382 | nHRing | 1 |
Solubility: LogP | 4.231 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 59.0838 |
nHD | 1 | BPOL | 35.3042 |
QED | 0.787 |
Synth | 4.555 |
Natural Product Likeliness | 2.379 |
NR-PPAR-gamma | 0.588 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -5.159 |
MDCK | 0.0000193 |
BBB | 0.095 |
PPB | 0.961567 |
VDSS | 0.614 |
FU | 0.0345274 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.91 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.582 |
CYP2c9-inh | 0.182 |
CYP2c9-sub | 0.358 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.362 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.127 |
CL | 3.945 |
T12 | 0.471 |
hERG | 0.015 |
Ames | 0.004 |
ROA | 0.181 |
SkinSen | 0.431 |
Carcinogencity | 0.557 |
EI | 0.05 |
Respiratory | 0.931 |
NR-Aromatase | 0.417 |
Antiviral | Yes |
Prediction | 0.60524 |