Chemoinformaics analysis of [(4AR,5R,6S,7S,8AR)-8A-ETHENYL-5-HYDROXY-6-(3-METHOXY-3-OXOPROP-1-EN-2-YL)-4-METHYLIDENE-3-OXO-1,4A,5,6,7,8-HEXAHYDROISOCHROMEN-7-YL] 2-(HYDROXYMETHYL)PROP-2-ENOATE
Molecular Weight | 392.404 | nRot | 6 |
Heavy Atom Molecular Weight | 368.212 | nRig | 18 |
Exact Molecular Weight | 392.147 | nRing | 2 |
Solubility: LogS | -1.778 | nHRing | 1 |
Solubility: LogP | -0.113 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 55.819 |
nHD | 2 | BPOL | 31.889 |
QED | 0.29 |
Synth | 5.184 |
Natural Product Likeliness | 2.733 |
NR-PPAR-gamma | 0.946 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.108 |
CACO-2 | -5.105 |
MDCK | 0.000143035 |
BBB | 0.746 |
PPB | 0.392208 |
VDSS | 0.614 |
FU | 0.459163 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.219 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.304 |
CYP2c9-inh | 0.161 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.687 |
CYP3a4-sub | 0.269 |
CL | 3.975 |
T12 | 0.284 |
hERG | 0.003 |
Ames | 0.041 |
ROA | 0.842 |
SkinSen | 0.458 |
Carcinogencity | 0.229 |
EI | 0.055 |
Respiratory | 0.591 |
NR-Aromatase | 0.731 |
Antiviral | Yes |
Prediction | 0.635911 |