Chemoinformaics analysis of 1,3-Butanediol
Molecular Weight | 90.122 | nRot | 2 |
Heavy Atom Molecular Weight | 80.042 | nRig | 0 |
Exact Molecular Weight | 90.0681 | nRing | 0 |
Solubility: LogS | 0.82 | nHRing | 0 |
Solubility: LogP | -0.721 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 14.9519 |
nHD | 2 | BPOL | 10.0321 |
QED | 0.491 |
Synth | 2.931 |
Natural Product Likeliness | 1.644 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.019 |
HIA | 0.027 |
CACO-2 | -4.531 |
MDCK | 0.00304409 |
BBB | 0.242 |
PPB | 0.069909 |
VDSS | 1.098 |
FU | 0.887654 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.419 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.619 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.511 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.174 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.174 |
CL | 6.074 |
T12 | 0.821 |
hERG | 0.027 |
Ames | 0.016 |
ROA | 0.01 |
SkinSen | 0.188 |
Carcinogencity | 0.041 |
EI | 0.995 |
Respiratory | 0.033 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.967242 |