Chemoinformaics analysis of 1,3-Dihydroxypentane-1,3,5-tricarboxylic acid


Molecular Weight 236.176 nRot 7
Heavy Atom Molecular Weight 224.08 nRig 13
Exact Molecular Weight 236.053 nRing 0
Solubility: LogS -5.106 nHRing 0
Solubility: LogP 5.309 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 8 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 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 5 APOL 27.7775
nHD 5 BPOL 14.6425
QED 0.439
Synth 4.462
Natural Product Likeliness 3.509
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0
HIA 0.006
CACO-2 -4.405
MDCK 0.000019
BBB 0.112
PPB 0.94252
VDSS 1.857
FU 0.0680092
CYP1A2-inh 0.201
CYP1A2-sub 0.278
CYP2c19-inh 0.266
CYP2c19-sub 0.872
CYP2c9-inh 0.151
CYP2c9-sub 0.708
CYP2d6-inh 0.023
CYP2d6-sub 0.688
CYP3a4-inh 0.246
CYP3a4-sub 0.238
CL 13.35
T12 0.119
hERG 0.015
Ames 0.016
ROA 0.012
SkinSen 0.93
Carcinogencity 0.784
EI 0.936
Respiratory 0.073
NR-Aromatase 0.085
Antiviral No
Prediction 0.899876