Chemoinformaics analysis of 9-Octadecenoic acid (z)-


Molecular Weight 282.468 nRot 15
Heavy Atom Molecular Weight 248.196 nRig 2
Exact Molecular Weight 282.256 nRing 0
Solubility: LogS -3.308 nHRing 0
Solubility: LogP 6.169 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 0.982
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.035
CACO-2 -5.043
MDCK 0.0000357
BBB 0.021
PPB 0.990832
VDSS 0.718
FU 0.00563956
CYP1A2-inh 0.269
CYP1A2-sub 0.206
CYP2c19-inh 0.204
CYP2c19-sub 0.096
CYP2c9-inh 0.202
CYP2c9-sub 0.991
CYP2d6-inh 0.016
CYP2d6-sub 0.209
CYP3a4-inh 0.054
CYP3a4-sub 0.022
CL 2.63
T12 0.811
hERG 0.06
Ames 0.015
ROA 0.037
SkinSen 0.939
Carcinogencity 0.095
EI 0.967
Respiratory 0.849
NR-Aromatase 0.072
Antiviral Yes
Prediction 0.576912