Chemoinformaics analysis of 10-Nonadecenoic acid Methyl Ester


Molecular Weight 310.522 nRot 16
Heavy Atom Molecular Weight 272.218 nRig 2
Exact Molecular Weight 310.287 nRing 0
Solubility: LogS -6.831 nHRing 0
Solubility: LogP 7.944 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 2 APOL 60.3421
nHD 0 BPOL 40.7259
QED 0.183
Synth 2.082
Natural Product Likeliness 0.694
NR-PPAR-gamma 0.235
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.746
MDCK 0.0000154
BBB 0.143
PPB 0.973791
VDSS 3.289
FU 0.0174749
CYP1A2-inh 0.568
CYP1A2-sub 0.189
CYP2c19-inh 0.425
CYP2c19-sub 0.065
CYP2c9-inh 0.257
CYP2c9-sub 0.953
CYP2d6-inh 0.215
CYP2d6-sub 0.082
CYP3a4-inh 0.497
CYP3a4-sub 0.05
CL 5.501
T12 0.218
hERG 0.268
Ames 0.005
ROA 0.011
SkinSen 0.971
Carcinogencity 0.099
EI 0.959
Respiratory 0.709
NR-Aromatase 0.096
Antiviral No
Prediction 0.564918