Chemoinformaics analysis of 1-Phenyl-1-propanol
Molecular Weight | 136.194 | nRot | 2 |
Heavy Atom Molecular Weight | 124.098 | nRig | 6 |
Exact Molecular Weight | 136.089 | nRing | 1 |
Solubility: LogS | -1.446 | nHRing | 0 |
Solubility: LogP | 1.961 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 23.8335 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.66 |
Synth | 1.939 |
Natural Product Likeliness | 0.22 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.07 |
HIA | 0.01 |
CACO-2 | -4.24 |
MDCK | 0.0000233 |
BBB | 0.816 |
PPB | 0.482423 |
VDSS | 2.315 |
FU | 0.423952 |
CYP1A2-inh | 0.45 |
CYP1A2-sub | 0.856 |
CYP2c19-inh | 0.163 |
CYP2c19-sub | 0.489 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.387 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.5 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.445 |
CL | 10.504 |
T12 | 0.577 |
hERG | 0.027 |
Ames | 0.025 |
ROA | 0.065 |
SkinSen | 0.201 |
Carcinogencity | 0.057 |
EI | 0.958 |
Respiratory | 0.126 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.921613 |