Chemoinformaics analysis of cis-4-Coumarate
Molecular Weight | 154.253 | nRot | 6 |
Heavy Atom Molecular Weight | 136.109 | nRig | 3 |
Exact Molecular Weight | 154.136 | nRing | 0 |
Solubility: LogS | -7.365 | nHRing | 0 |
Solubility: LogP | 15 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 29.5043 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.036 |
Synth | 2.437 |
Natural Product Likeliness | 0.26 |
NR-PPAR-gamma | 0.048 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.002 |
CACO-2 | -5.191 |
MDCK | 0.00000132 |
BBB | 0.001 |
PPB | 1.01064 |
VDSS | 2.911 |
FU | 0.00574707 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.084 |
CYP2c19-sub | 0.031 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.07 |
CYP2d6-sub | 0.001 |
CYP3a4-inh | 0.145 |
CYP3a4-sub | 0.013 |
CL | 4.605 |
T12 | 0.038 |
hERG | 0.309 |
Ames | 0.006 |
ROA | 0.005 |
SkinSen | 0.989 |
Carcinogencity | 0.039 |
EI | 0.897 |
Respiratory | 0.327 |
NR-Aromatase | 0.051 |
Antiviral | No |
Prediction | 0.93218 |