Chemoinformaics analysis of (E)-OCTADEC-9-ENOIC ACID


Molecular Weight 282.468 nRot 15
Heavy Atom Molecular Weight 248.196 nRig 2
Exact Molecular Weight 282.256 nRing 0
Solubility: LogS -0.342 nHRing 0
Solubility: LogP -1.979 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 54.335
nHD 1 BPOL 34.977
QED 0.475
Synth 3.501
Natural Product Likeliness -0.044
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.075
HIA 0.015
CACO-2 -6.115
MDCK 0.00344282
BBB 0.4
PPB 0.0857975
VDSS 0.49
FU 0.929886
CYP1A2-inh 0.007
CYP1A2-sub 0.491
CYP2c19-inh 0.019
CYP2c19-sub 0.067
CYP2c9-inh 0.011
CYP2c9-sub 0.45
CYP2d6-inh 0.008
CYP2d6-sub 0.126
CYP3a4-inh 0.01
CYP3a4-sub 0.071
CL 2.141
T12 0.648
hERG 0.009
Ames 0.028
ROA 0.003
SkinSen 0.171
Carcinogencity 0.023
EI 0.128
Respiratory 0.031
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.576912