Chemoinformaics analysis of 2-METHYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYPROPANENITRILE
Molecular Weight | 247.247 | nRot | 3 |
Heavy Atom Molecular Weight | 230.111 | nRig | 2 |
Exact Molecular Weight | 247.106 | nRing | 1 |
Solubility: LogS | -4.35 | nHRing | 1 |
Solubility: LogP | 6.031 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | 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 | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 33.9475 |
nHD | 4 | BPOL | 21.0965 |
QED | 0.387 |
Synth | 2.136 |
Natural Product Likeliness | 1.237 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.78 |
MDCK | 0.0000259 |
BBB | 0.412 |
PPB | 0.980364 |
VDSS | 0.423 |
FU | 0.0149663 |
CYP1A2-inh | 0.181 |
CYP1A2-sub | 0.179 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.114 |
CYP2c9-inh | 0.368 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.023 |
CL | 2.958 |
T12 | 0.685 |
hERG | 0.016 |
Ames | 0.005 |
ROA | 0.018 |
SkinSen | 0.934 |
Carcinogencity | 0.156 |
EI | 0.99 |
Respiratory | 0.51 |
NR-Aromatase | 0.081 |
Antiviral | No |
Prediction | 0.822366 |