Chemoinformaics analysis of (9Z)-9-Octadecenoic acid


Molecular Weight 282.468 nRot 15
Heavy Atom Molecular Weight 248.196 nRig 2
Exact Molecular Weight 282.256 nRing 0
Solubility: LogS -5.559 nHRing 0
Solubility: LogP 7.131 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 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -4.922
MDCK 0.0000232
BBB 0.101
PPB 0.987626
VDSS 0.74
FU 0.0123849
CYP1A2-inh 0.32
CYP1A2-sub 0.183
CYP2c19-inh 0.184
CYP2c19-sub 0.068
CYP2c9-inh 0.256
CYP2c9-sub 0.99
CYP2d6-inh 0.007
CYP2d6-sub 0.067
CYP3a4-inh 0.054
CYP3a4-sub 0.016
CL 2.573
T12 0.546
hERG 0.038
Ames 0.004
ROA 0.016
SkinSen 0.951
Carcinogencity 0.084
EI 0.97
Respiratory 0.704
NR-Aromatase 0.149
Antiviral Yes
Prediction 0.576912