Chemoinformaics analysis of 3,4-Hexanediol
Molecular Weight | 118.176 | nRot | 3 |
Heavy Atom Molecular Weight | 104.064 | nRig | 0 |
Exact Molecular Weight | 118.099 | nRing | 0 |
Solubility: LogS | 0.427 | nHRing | 0 |
Solubility: LogP | 0.521 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 20.9591 |
nHD | 2 | BPOL | 14.0449 |
QED | 0.567 |
Synth | 3.196 |
Natural Product Likeliness | 0.982 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.169 |
HIA | 0.013 |
CACO-2 | -4.419 |
MDCK | 0.0000472 |
BBB | 0.365 |
PPB | 0.125877 |
VDSS | 1.323 |
FU | 0.677088 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.529 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.646 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.671 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.302 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.184 |
CL | 10.039 |
T12 | 0.737 |
hERG | 0.016 |
Ames | 0.048 |
ROA | 0.082 |
SkinSen | 0.111 |
Carcinogencity | 0.037 |
EI | 0.812 |
Respiratory | 0.373 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.951689 |