Chemoinformaics analysis of 1,3-DIHYDROXYPENTANE-1,3,5-TRICARBOXYLIC ACID


Molecular Weight 236.176 nRot 7
Heavy Atom Molecular Weight 224.08 nRig 3
Exact Molecular Weight 236.053 nRing 0
Solubility: LogS -0.64 nHRing 0
Solubility: LogP -1.665 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 0.316
Synth 3.516
Natural Product Likeliness 0.798
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.655
HIA 0.283
CACO-2 -6.203
MDCK 0.00651235
BBB 0.303
PPB 0.253609
VDSS 0.37
FU 0.691793
CYP1A2-inh 0.001
CYP1A2-sub 0.044
CYP2c19-inh 0.016
CYP2c19-sub 0.038
CYP2c9-inh 0.007
CYP2c9-sub 0.44
CYP2d6-inh 0.004
CYP2d6-sub 0.103
CYP3a4-inh 0.014
CYP3a4-sub 0.002
CL 1.731
T12 0.909
hERG 0.005
Ames 0.025
ROA 0.002
SkinSen 0.202
Carcinogencity 0.005
EI 0.936
Respiratory 0.02
NR-Aromatase 0.012
Antiviral No
Prediction 0.899876