Chemoinformaics analysis of 4-Methoxycinnamic acid


Molecular Weight 178.187 nRot 3
Heavy Atom Molecular Weight 168.107 nRig 8
Exact Molecular Weight 178.063 nRing 1
Solubility: LogS -2.42 nHRing 0
Solubility: LogP 2.406 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 25.7739
nHD 1 BPOL 12.6361
QED 0.718
Synth 1.584
Natural Product Likeliness 0.34
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.014
HIA 0.011
CACO-2 -4.7
MDCK 0.0000161
BBB 0.57
PPB 0.894217
VDSS 0.332
FU 0.0446712
CYP1A2-inh 0.121
CYP1A2-sub 0.532
CYP2c19-inh 0.082
CYP2c19-sub 0.064
CYP2c9-inh 0.193
CYP2c9-sub 0.624
CYP2d6-inh 0.03
CYP2d6-sub 0.288
CYP3a4-inh 0.019
CYP3a4-sub 0.117
CL 4.293
T12 0.872
hERG 0.033
Ames 0.104
ROA 0.248
SkinSen 0.954
Carcinogencity 0.419
EI 0.986
Respiratory 0.823
NR-Aromatase 0.012
Antiviral No
Prediction 0.875512