Chemoinformaics analysis of (1S,4AR,7AR)-4A-HYDROXY-7-(HYDROXYMETHYL)-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-5,7A-DIHYDRO-1H-CYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID
Molecular Weight | 390.341 | nRot | 5 |
Heavy Atom Molecular Weight | 368.165 | nRig | 0 |
Exact Molecular Weight | 390.116 | nRing | 3 |
Solubility: LogS | -7.401 | nHRing | 2 |
Solubility: LogP | 11.49 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | 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 | 16 | 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 | 50.2114 |
nHD | 7 | BPOL | 28.1466 |
QED | 0.152 |
Synth | 1.486 |
Natural Product Likeliness | 0.268 |
NR-PPAR-gamma | 0.189 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -5.27 |
MDCK | 0.0000036 |
BBB | 0.004 |
PPB | 0.983921 |
VDSS | 4.377 |
FU | 0.0100628 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.137 |
CYP2c19-inh | 0.111 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.102 |
CYP2d6-sub | 0.015 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.013 |
CL | 4.901 |
T12 | 0.02 |
hERG | 0.51 |
Ames | 0.007 |
ROA | 0.008 |
SkinSen | 0.978 |
Carcinogencity | 0.019 |
EI | 0.916 |
Respiratory | 0.351 |
NR-Aromatase | 0.134 |
Antiviral | Yes |
Prediction | 0.705758 |