Chemoinformaics analysis of p-coumaric acid-2


Molecular Weight 276.376 nRot 7
Heavy Atom Molecular Weight 252.184 nRig 8
Exact Molecular Weight 276.173 nRing 1
Solubility: LogS -4.914 nHRing 0
Solubility: LogP 4.592 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 46.799
nHD 0 BPOL 28.417
QED 0.559
Synth 1.999
Natural Product Likeliness -0.034
NR-PPAR-gamma 0.137
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.938
Pgp-sub 0.01
HIA 0.006
CACO-2 -4.486
MDCK 0.0000205
BBB 0.202
PPB 0.984914
VDSS 0.675
FU 0.0286605
CYP1A2-inh 0.323
CYP1A2-sub 0.16
CYP2c19-inh 0.797
CYP2c19-sub 0.347
CYP2c9-inh 0.864
CYP2c9-sub 0.988
CYP2d6-inh 0.084
CYP2d6-sub 0.358
CYP3a4-inh 0.197
CYP3a4-sub 0.387
CL 8.344
T12 0.237
hERG 0.034
Ames 0.057
ROA 0.026
SkinSen 0.939
Carcinogencity 0.751
EI 0.971
Respiratory 0.098
NR-Aromatase 0.087
Antiviral Yes
Prediction 0.714096