Chemoinformaics analysis of cis-10-nonadecenoic acid


Molecular Weight 296.495 nRot 16
Heavy Atom Molecular Weight 260.207 nRig 2
Exact Molecular Weight 296.272 nRing 0
Solubility: LogS -3.274 nHRing 0
Solubility: LogP 6.616 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 57.3385
nHD 1 BPOL 36.9835
QED 0.261
Synth 2.048
Natural Product Likeliness 0.828
NR-PPAR-gamma 0.98
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.039
CACO-2 -5.06
MDCK 0.0000338
BBB 0.017
PPB 0.994656
VDSS 0.797
FU 0.00530596
CYP1A2-inh 0.258
CYP1A2-sub 0.199
CYP2c19-inh 0.236
CYP2c19-sub 0.07
CYP2c9-inh 0.164
CYP2c9-sub 0.992
CYP2d6-inh 0.019
CYP2d6-sub 0.179
CYP3a4-inh 0.068
CYP3a4-sub 0.02
CL 2.632
T12 0.791
hERG 0.071
Ames 0.014
ROA 0.034
SkinSen 0.945
Carcinogencity 0.083
EI 0.967
Respiratory 0.872
NR-Aromatase 0.085
Antiviral No
Prediction 0.58312