Chemoinformaics analysis of 2-Decene-4,6-diynoic acid, methyl ester, (Z)-


Molecular Weight 176.215 nRot 2
Heavy Atom Molecular Weight 164.119 nRig 4
Exact Molecular Weight 176.084 nRing 0
Solubility: LogS -3.656 nHRing 0
Solubility: LogP 3.204 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.9755
nHD 0 BPOL 14.6425
QED 0.362
Synth 3.343
Natural Product Likeliness 2.429
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.072
CACO-2 -3.875
MDCK 0.0000286
BBB 0.012
PPB 0.99191
VDSS 1.126
FU 0.0182359
CYP1A2-inh 0.977
CYP1A2-sub 0.558
CYP2c19-inh 0.956
CYP2c19-sub 0.791
CYP2c9-inh 0.93
CYP2c9-sub 0.983
CYP2d6-inh 0.797
CYP2d6-sub 0.823
CYP3a4-inh 0.855
CYP3a4-sub 0.215
CL 7.713
T12 0.398
hERG 0.003
Ames 0.694
ROA 0.094
SkinSen 0.953
Carcinogencity 0.716
EI 0.969
Respiratory 0.8
NR-Aromatase 0.854
Antiviral No
Prediction 0.778086