Chemoinformaics analysis of 2-Butanol
Molecular Weight | 74.123 | nRot | 1 |
Heavy Atom Molecular Weight | 64.043 | nRig | 1 |
Exact Molecular Weight | 74.0732 | nRing | 0 |
Solubility: LogS | -6.562 | nHRing | 0 |
Solubility: LogP | 6.758 | 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 | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 14.1499 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.326 |
Synth | 1.865 |
Natural Product Likeliness | 0.272 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.104 |
Pgp-sub | 0.002 |
HIA | 0.001 |
CACO-2 | -4.604 |
MDCK | 0.0000172 |
BBB | 0.187 |
PPB | 0.973339 |
VDSS | 1.378 |
FU | 0.0202586 |
CYP1A2-inh | 0.547 |
CYP1A2-sub | 0.193 |
CYP2c19-inh | 0.591 |
CYP2c19-sub | 0.109 |
CYP2c9-inh | 0.436 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.34 |
CYP3a4-sub | 0.105 |
CL | 7.916 |
T12 | 0.28 |
hERG | 0.193 |
Ames | 0.005 |
ROA | 0.04 |
SkinSen | 0.945 |
Carcinogencity | 0.103 |
EI | 0.977 |
Respiratory | 0.84 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.944376 |