Chemoinformaics analysis of 2-[(E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY-3-HYDROXYBUTANEDIOIC ACID


Molecular Weight 312.23 nRot 6
Heavy Atom Molecular Weight 300.134 nRig 32
Exact Molecular Weight 312.048 nRing 1
Solubility: LogS -2.609 nHRing 0
Solubility: LogP 0.099 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 7 APOL 36.9295
nHD 5 BPOL 16.3785
QED 0.24
Synth 5.446
Natural Product Likeliness 2.713
NR-PPAR-gamma 0.935
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.17
HIA 0.95
CACO-2 -5.92
MDCK 0.0000226
BBB 0.955
PPB 0.727225
VDSS 0.827
FU 0.117611
CYP1A2-inh 0.001
CYP1A2-sub 0.79
CYP2c19-inh 0.004
CYP2c19-sub 0.285
CYP2c9-inh 0.003
CYP2c9-sub 0.222
CYP2d6-inh 0.002
CYP2d6-sub 0.119
CYP3a4-inh 0.172
CYP3a4-sub 0.116
CL 4.793
T12 0.074
hERG 0.119
Ames 0.108
ROA 0.991
SkinSen 0.071
Carcinogencity 0.577
EI 0.005
Respiratory 0.863
NR-Aromatase 0.891
Antiviral Yes
Prediction 0.53878