Chemoinformaics analysis of (2S,3R,5Z)-5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methylhexanedioic acid


Molecular Weight 232.232 nRot 6
Heavy Atom Molecular Weight 216.104 nRig 3
Exact Molecular Weight 232.095 nRing 0
Solubility: LogS -0.396 nHRing 0
Solubility: LogP -0.166 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 4 APOL 32.1807
nHD 4 BPOL 17.7873
QED 0.473
Synth 4.049
Natural Product Likeliness 1.498
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.014
HIA 0.04
CACO-2 -5.936
MDCK 0.00337451
BBB 0.184
PPB 0.2588
VDSS 0.363
FU 0.528485
CYP1A2-inh 0.017
CYP1A2-sub 0.056
CYP2c19-inh 0.022
CYP2c19-sub 0.046
CYP2c9-inh 0.02
CYP2c9-sub 0.11
CYP2d6-inh 0.013
CYP2d6-sub 0.112
CYP3a4-inh 0.021
CYP3a4-sub 0.026
CL 2.208
T12 0.864
hERG 0.012
Ames 0.016
ROA 0.044
SkinSen 0.4
Carcinogencity 0.015
EI 0.967
Respiratory 0.029
NR-Aromatase 0.075
Antiviral No
Prediction 0.904396