Chemoinformaics analysis of PHENYLPROPANE
Molecular Weight | 120.195 | nRot | 2 |
Heavy Atom Molecular Weight | 108.099 | nRig | 6 |
Exact Molecular Weight | 120.094 | nRing | 1 |
Solubility: LogS | -3.654 | nHRing | 0 |
Solubility: LogP | 3.605 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 23.0315 |
nHD | 0 | BPOL | 12.0385 |
QED | 0.562 |
Synth | 1.08 |
Natural Product Likeliness | -0.355 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.013 |
HIA | 0.002 |
CACO-2 | -4.152 |
MDCK | 0.000023 |
BBB | 0.894 |
PPB | 0.934024 |
VDSS | 2.097 |
FU | 0.0601479 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.825 |
CYP2c19-inh | 0.869 |
CYP2c19-sub | 0.398 |
CYP2c9-inh | 0.407 |
CYP2c9-sub | 0.408 |
CYP2d6-inh | 0.111 |
CYP2d6-sub | 0.28 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.294 |
CL | 9.978 |
T12 | 0.618 |
hERG | 0.065 |
Ames | 0.014 |
ROA | 0.057 |
SkinSen | 0.517 |
Carcinogencity | 0.373 |
EI | 0.994 |
Respiratory | 0.108 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.914738 |