Chemoinformaics analysis of 2-DODECENOIC-ACID


Molecular Weight 198.306 nRot 9
Heavy Atom Molecular Weight 176.13 nRig 2
Exact Molecular Weight 198.162 nRing 0
Solubility: LogS -3.378 nHRing 0
Solubility: LogP 4.531 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 2 No. of Arom Bond 0
nHA 1 APOL 36.3134
nHD 1 BPOL 22.9386
QED 0.452
Synth 2.165
Natural Product Likeliness 1.501
NR-PPAR-gamma 0.926
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.648
MDCK 0.0000228
BBB 0.768
PPB 0.964842
VDSS 0.321
FU 0.0312709
CYP1A2-inh 0.073
CYP1A2-sub 0.211
CYP2c19-inh 0.029
CYP2c19-sub 0.282
CYP2c9-inh 0.205
CYP2c9-sub 0.977
CYP2d6-inh 0.003
CYP2d6-sub 0.104
CYP3a4-inh 0.018
CYP3a4-sub 0.033
CL 4.313
T12 0.797
hERG 0.009
Ames 0.006
ROA 0.026
SkinSen 0.871
Carcinogencity 0.267
EI 0.992
Respiratory 0.289
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.604668