Chemoinformaics analysis of (E)-octadec-6-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 -4.628 nHRing 0
Solubility: LogP 6.83 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 0.291
Synth 2.033
Natural Product Likeliness 0.869
NR-PPAR-gamma 0.978
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.014
CACO-2 -5.096
MDCK 0.0000295
BBB 0.02
PPB 0.9994
VDSS 0.858
FU 0.0059
CYP1A2-inh 0.284
CYP1A2-sub 0.189
CYP2c19-inh 0.202
CYP2c19-sub 0.066
CYP2c9-inh 0.217
CYP2c9-sub 0.993
CYP2d6-inh 0.023
CYP2d6-sub 0.101
CYP3a4-inh 0.051
CYP3a4-sub 0.017
CL 2.414
T12 0.768
hERG 0.048
Ames 0.002
ROA 0.015
SkinSen 0.932
Carcinogencity 0.044
EI 0.959
Respiratory 0.834
NR-Aromatase 0.06
Antiviral Yes
Prediction 0.576912