Chemoinformaics analysis of 1-BUTOXY-2-PROPANOL
Molecular Weight | 132.203 | nRot | 5 |
Heavy Atom Molecular Weight | 116.075 | nRig | 0 |
Exact Molecular Weight | 132.115 | nRing | 0 |
Solubility: LogS | -0.007 | nHRing | 0 |
Solubility: LogP | 1.06 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 23.9627 |
nHD | 1 | BPOL | 17.7873 |
QED | 0.569 |
Synth | 2.543 |
Natural Product Likeliness | 0.171 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.086 |
HIA | 0.003 |
CACO-2 | -4.25 |
MDCK | 0.0000372 |
BBB | 0.737 |
PPB | 0.279814 |
VDSS | 1.211 |
FU | 0.693902 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.483 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.794 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.154 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.187 |
CL | 8.407 |
T12 | 0.711 |
hERG | 0.063 |
Ames | 0.023 |
ROA | 0.033 |
SkinSen | 0.227 |
Carcinogencity | 0.181 |
EI | 0.986 |
Respiratory | 0.022 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.950664 |