Chemoinformaics analysis of (1S,4AS,6S,7AS)-6-HYDROXY-7-METHYLIDENE-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID
Molecular Weight | 374.342 | nRot | 4 |
Heavy Atom Molecular Weight | 352.166 | nRig | 0 |
Exact Molecular Weight | 374.121 | nRing | 3 |
Solubility: LogS | -6.568 | nHRing | 2 |
Solubility: LogP | 6.351 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 49.4094 |
nHD | 6 | BPOL | 28.1466 |
QED | 0.464 |
Synth | 2.312 |
Natural Product Likeliness | 0.819 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.382 |
MDCK | 0.0000102 |
BBB | 0.485 |
PPB | 0.977807 |
VDSS | 2.941 |
FU | 0.0229166 |
CYP1A2-inh | 0.753 |
CYP1A2-sub | 0.259 |
CYP2c19-inh | 0.56 |
CYP2c19-sub | 0.685 |
CYP2c9-inh | 0.47 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.042 |
CYP3a4-inh | 0.158 |
CYP3a4-sub | 0.125 |
CL | 7.537 |
T12 | 0.119 |
hERG | 0.041 |
Ames | 0.004 |
ROA | 0.031 |
SkinSen | 0.838 |
Carcinogencity | 0.042 |
EI | 0.973 |
Respiratory | 0.304 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.682298 |