Chemoinformaics analysis of Propanol
Molecular Weight | 60.096 | nRot | 1 |
Heavy Atom Molecular Weight | 52.032 | nRig | 2 |
Exact Molecular Weight | 60.0575 | nRing | 0 |
Solubility: LogS | -4.009 | nHRing | 0 |
Solubility: LogP | 5.274 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | 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 | 11.1463 |
nHD | 1 | BPOL | 8.02566 |
QED | 0.414 |
Synth | 2.032 |
Natural Product Likeliness | 1.176 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.806 |
MDCK | 0.0000279 |
BBB | 0.479 |
PPB | 0.978159 |
VDSS | 0.42 |
FU | 0.0179667 |
CYP1A2-inh | 0.15 |
CYP1A2-sub | 0.196 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.227 |
CYP2c9-inh | 0.28 |
CYP2c9-sub | 0.985 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.026 |
CL | 2.679 |
T12 | 0.769 |
hERG | 0.019 |
Ames | 0.005 |
ROA | 0.023 |
SkinSen | 0.931 |
Carcinogencity | 0.139 |
EI | 0.982 |
Respiratory | 0.578 |
NR-Aromatase | 0.047 |
Antiviral | No |
Prediction | 0.954861 |