Chemoinformaics analysis of 4-Hydroxy-3-(hydroxymethyl)but-2-enenitrile
Molecular Weight | 113.116 | nRot | 2 |
Heavy Atom Molecular Weight | 106.06 | nRig | 2 |
Exact Molecular Weight | 113.048 | nRing | 0 |
Solubility: LogS | 0.798 | nHRing | 0 |
Solubility: LogP | -0.979 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 15.7216 |
nHD | 2 | BPOL | 7.59245 |
QED | 0.471 |
Synth | 3.705 |
Natural Product Likeliness | 1.612 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.011 |
CACO-2 | -4.36 |
MDCK | 0.0001 |
BBB | 0.228 |
PPB | 0.134308 |
VDSS | 0.619 |
FU | 0.742684 |
CYP1A2-inh | 0.317 |
CYP1A2-sub | 0.102 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.434 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.146 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.182 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.224 |
CL | 2.378 |
T12 | 0.951 |
hERG | 0.013 |
Ames | 0.207 |
ROA | 0.956 |
SkinSen | 0.915 |
Carcinogencity | 0.19 |
EI | 0.993 |
Respiratory | 0.938 |
NR-Aromatase | 0.093 |
Antiviral | No |
Prediction | 0.972927 |