Chemoinformaics analysis of (3R,4S,5R)-3,4,5-Trihydroxy-1-cyclohexene-1- carboxylic acid


Molecular Weight 174.152 nRot 1
Heavy Atom Molecular Weight 164.072 nRig 8
Exact Molecular Weight 174.053 nRing 1
Solubility: LogS -0.307 nHRing 0
Solubility: LogP -1.541 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 22.3679
nHD 4 BPOL 10.9001
QED 0.462
Synth 3.683
Natural Product Likeliness 2.101
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.137
HIA 0.267
CACO-2 -5.809
MDCK 0.00144417
BBB 0.845
PPB 0.194358
VDSS 0.334
FU 0.684464
CYP1A2-inh 0.006
CYP1A2-sub 0.047
CYP2c19-inh 0.019
CYP2c19-sub 0.054
CYP2c9-inh 0.003
CYP2c9-sub 0.861
CYP2d6-inh 0.007
CYP2d6-sub 0.136
CYP3a4-inh 0.005
CYP3a4-sub 0.007
CL 3.591
T12 0.917
hERG 0.009
Ames 0.029
ROA 0.044
SkinSen 0.047
Carcinogencity 0.019
EI 0.353
Respiratory 0.035
NR-Aromatase 0.002
Antiviral No
Prediction 0.922706