Chemoinformaics analysis of (1E)-1-Propene-1,2,3-tricarboxylic acid


Molecular Weight 174.108 nRot 4
Heavy Atom Molecular Weight 168.06 nRig 4
Exact Molecular Weight 174.016 nRing 0
Solubility: LogS -0.291 nHRing 0
Solubility: LogP -0.296 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 3 APOL 18.8328
nHD 3 BPOL 8.62324
QED 0.498
Synth 2.613
Natural Product Likeliness 1.564
NR-PPAR-gamma 0.043
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.913
CACO-2 -6.025
MDCK 0.000141336
BBB 0.037
PPB 0.294323
VDSS 0.397
FU 0.414039
CYP1A2-inh 0.005
CYP1A2-sub 0.021
CYP2c19-inh 0.035
CYP2c19-sub 0.03
CYP2c9-inh 0.21
CYP2c9-sub 0.188
CYP2d6-inh 0.028
CYP2d6-sub 0.076
CYP3a4-inh 0.019
CYP3a4-sub 0.003
CL 1.675
T12 0.941
hERG 0.003
Ames 0.034
ROA 0.035
SkinSen 0.93
Carcinogencity 0.019
EI 0.989
Respiratory 0.168
NR-Aromatase 0.005
Antiviral No
Prediction 0.857582