Chemoinformaics analysis of 2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-
Molecular Weight | 303.267 | nRot | 3 |
Heavy Atom Molecular Weight | 286.131 | nRig | 12 |
Exact Molecular Weight | 303.095 | nRing | 2 |
Solubility: LogS | -0.994 | nHRing | 1 |
Solubility: LogP | -1.988 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 38.8915 |
nHD | 6 | BPOL | 21.0965 |
QED | 0.288 |
Synth | 4.951 |
Natural Product Likeliness | 2.458 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.218 |
HIA | 0.914 |
CACO-2 | -5.924 |
MDCK | 0.0000984 |
BBB | 0.214 |
PPB | 0.146241 |
VDSS | 0.305 |
FU | 0.789479 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.015 |
CL | 1.165 |
T12 | 0.88 |
hERG | 0.025 |
Ames | 0.299 |
ROA | 0.753 |
SkinSen | 0.132 |
Carcinogencity | 0.675 |
EI | 0.056 |
Respiratory | 0.962 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.737291 |