Chemoinformaics analysis of (1S,4AS,7AS)-7-METHOXYCARBONYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID
Molecular Weight | 402.352 | nRot | 5 |
Heavy Atom Molecular Weight | 380.176 | nRig | 18 |
Exact Molecular Weight | 402.116 | nRing | 3 |
Solubility: LogS | -0.482 | nHRing | 2 |
Solubility: LogP | -1.427 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 51.8814 |
nHD | 5 | BPOL | 30.7506 |
QED | 0.318 |
Synth | 4.611 |
Natural Product Likeliness | 2.528 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.027 |
HIA | 0.986 |
CACO-2 | -6.037 |
MDCK | 0.000133834 |
BBB | 0.757 |
PPB | 0.25913 |
VDSS | 0.26 |
FU | 0.531969 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.057 |
CL | 1.815 |
T12 | 0.729 |
hERG | 0.018 |
Ames | 0.034 |
ROA | 0.688 |
SkinSen | 0.04 |
Carcinogencity | 0.925 |
EI | 0.008 |
Respiratory | 0.434 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.675802 |