Chemoinformaics analysis of cis-2,4,5-Trihydroxycinnamic acid


Molecular Weight 196.158 nRot 2
Heavy Atom Molecular Weight 188.094 nRig 8
Exact Molecular Weight 196.037 nRing 1
Solubility: LogS -1.285 nHRing 0
Solubility: LogP 1.067 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 5 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 5 No. of Arom Bond 6
nHA 4 APOL 24.3743
nHD 4 BPOL 8.89366
QED 0.32
Synth 2.422
Natural Product Likeliness 1.101
NR-PPAR-gamma 0.115
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.019
HIA 0.019
CACO-2 -5.47
MDCK 0.00000683
BBB 0.052
PPB 0.869761
VDSS 0.415
FU 0.0920201
CYP1A2-inh 0.041
CYP1A2-sub 0.08
CYP2c19-inh 0.028
CYP2c19-sub 0.044
CYP2c9-inh 0.272
CYP2c9-sub 0.25
CYP2d6-inh 0.014
CYP2d6-sub 0.165
CYP3a4-inh 0.028
CYP3a4-sub 0.028
CL 12.465
T12 0.942
hERG 0.016
Ames 0.696
ROA 0.207
SkinSen 0.95
Carcinogencity 0.215
EI 0.923
Respiratory 0.375
NR-Aromatase 0.024
Antiviral No
Prediction 0.857741