Chemoinformaics analysis of (E)-9,12-DIOXODODEC-10-ENOIC ACID


Molecular Weight 226.272 nRot 10
Heavy Atom Molecular Weight 208.128 nRig 9
Exact Molecular Weight 226.121 nRing 0
Solubility: LogS -5.449 nHRing 0
Solubility: LogP 5.285 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 35.2503
nHD 1 BPOL 20.6617
QED 0.581
Synth 4.495
Natural Product Likeliness 3.419
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0
HIA 0.003
CACO-2 -4.494
MDCK 0.0000153
BBB 0.932
PPB 0.967799
VDSS 2.442
FU 0.0405707
CYP1A2-inh 0.683
CYP1A2-sub 0.317
CYP2c19-inh 0.374
CYP2c19-sub 0.889
CYP2c9-inh 0.239
CYP2c9-sub 0.572
CYP2d6-inh 0.149
CYP2d6-sub 0.588
CYP3a4-inh 0.431
CYP3a4-sub 0.252
CL 15.582
T12 0.061
hERG 0.019
Ames 0.01
ROA 0.078
SkinSen 0.075
Carcinogencity 0.164
EI 0.947
Respiratory 0.245
NR-Aromatase 0.011
Antiviral No
Prediction 0.563924