Chemoinformaics analysis of Trans-Cinnamic acid


Molecular Weight 148.161 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 8
Exact Molecular Weight 148.052 nRing 1
Solubility: LogS -2.051 nHRing 0
Solubility: LogP 2.363 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 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 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 1 APOL 21.9683
nHD 1 BPOL 8.89366
QED 0.649
Synth 1.535
Natural Product Likeliness 0.404
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.028
HIA 0.013
CACO-2 -4.797
MDCK 0.0000191
BBB 0.614
PPB 0.887172
VDSS 0.221
FU 0.0590179
CYP1A2-inh 0.097
CYP1A2-sub 0.078
CYP2c19-inh 0.035
CYP2c19-sub 0.061
CYP2c9-inh 0.237
CYP2c9-sub 0.35
CYP2d6-inh 0.015
CYP2d6-sub 0.128
CYP3a4-inh 0.01
CYP3a4-sub 0.127
CL 2.221
T12 0.892
hERG 0.024
Ames 0.07
ROA 0.14
SkinSen 0.951
Carcinogencity 0.047
EI 0.992
Respiratory 0.624
NR-Aromatase 0.009
Antiviral No
Prediction 0.860723