Chemoinformaics analysis of METHYL (1S,4AS,7AS)-7-(HYDROXYMETHYL)-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLATE
Molecular Weight | 388.369 | nRot | 5 |
Heavy Atom Molecular Weight | 364.177 | nRig | 17 |
Exact Molecular Weight | 388.137 | nRing | 3 |
Solubility: LogS | -0.754 | nHRing | 2 |
Solubility: LogP | -1.012 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | 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 | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 52.413 |
nHD | 5 | BPOL | 31.889 |
QED | 0.258 |
Synth | 4.635 |
Natural Product Likeliness | 2.761 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.888 |
CACO-2 | -5.63 |
MDCK | 0.000183495 |
BBB | 0.61 |
PPB | 0.255187 |
VDSS | 0.329 |
FU | 0.628402 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.226 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.101 |
CL | 1.665 |
T12 | 0.663 |
hERG | 0.012 |
Ames | 0.344 |
ROA | 0.249 |
SkinSen | 0.033 |
Carcinogencity | 0.948 |
EI | 0.011 |
Respiratory | 0.602 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.670684 |