Chemoinformaics analysis of [(1S,4AS,5R,7S,7AS)-4A,5-DIHYDROXY-7-METHYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-1,5,6,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-7-YL] 3,4-DIMETHOXYBENZOATE
Molecular Weight | 528.507 | nRot | 7 |
Heavy Atom Molecular Weight | 496.251 | nRig | 1 |
Exact Molecular Weight | 528.184 | nRing | 4 |
Solubility: LogS | -7.705 | nHRing | 2 |
Solubility: LogP | 11.891 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 71.8434 |
nHD | 6 | BPOL | 43.3866 |
QED | 0.132 |
Synth | 1.67 |
Natural Product Likeliness | 0.496 |
NR-PPAR-gamma | 0.08 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -5.1 |
MDCK | 0.00000481 |
BBB | 0.012 |
PPB | 1.00894 |
VDSS | 5.436 |
FU | 0.0116091 |
CYP1A2-inh | 0.064 |
CYP1A2-sub | 0.139 |
CYP2c19-inh | 0.152 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.088 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.183 |
CYP3a4-sub | 0.016 |
CL | 4.426 |
T12 | 0.015 |
hERG | 0.24 |
Ames | 0.006 |
ROA | 0.011 |
SkinSen | 0.979 |
Carcinogencity | 0.027 |
EI | 0.929 |
Respiratory | 0.069 |
NR-Aromatase | 0.171 |
Antiviral | Yes |
Prediction | 0.823505 |