Chemoinformaics analysis of Cyclohexan-1, 4, 5-triol-3-one-1-carboxylic acid


Molecular Weight 190.151 nRot 1
Heavy Atom Molecular Weight 180.071 nRig 8
Exact Molecular Weight 190.048 nRing 1
Solubility: LogS -0.407 nHRing 0
Solubility: LogP -1.654 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 23.1699
nHD 4 BPOL 11.7681
QED 0.376
Synth 3.881
Natural Product Likeliness 2.001
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.69
HIA 0.135
CACO-2 -6.01
MDCK 0.00404907
BBB 0.534
PPB 0.142198
VDSS 0.439
FU 0.724558
CYP1A2-inh 0.011
CYP1A2-sub 0.056
CYP2c19-inh 0.016
CYP2c19-sub 0.052
CYP2c9-inh 0.008
CYP2c9-sub 0.066
CYP2d6-inh 0.013
CYP2d6-sub 0.107
CYP3a4-inh 0.015
CYP3a4-sub 0.016
CL 1.297
T12 0.8
hERG 0.015
Ames 0.03
ROA 0.086
SkinSen 0.056
Carcinogencity 0.006
EI 0.228
Respiratory 0.029
NR-Aromatase 0.004
Antiviral No
Prediction 0.91797