Chemoinformaics analysis of Nonadecanoic acid Methyl Ester


Molecular Weight 312.538 nRot 17
Heavy Atom Molecular Weight 272.218 nRig 1
Exact Molecular Weight 312.303 nRing 0
Solubility: LogS -6.965 nHRing 0
Solubility: LogP 8.462 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 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 40 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 61.6757
nHD 0 BPOL 42.7323
QED 0.218
Synth 1.757
Natural Product Likeliness 0.219
NR-PPAR-gamma 0.123
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.91
MDCK 0.0000126
BBB 0.145
PPB 0.972332
VDSS 2.917
FU 0.0135938
CYP1A2-inh 0.233
CYP1A2-sub 0.189
CYP2c19-inh 0.337
CYP2c19-sub 0.065
CYP2c9-inh 0.12
CYP2c9-sub 0.952
CYP2d6-inh 0.235
CYP2d6-sub 0.046
CYP3a4-inh 0.313
CYP3a4-sub 0.045
CL 4.701
T12 0.171
hERG 0.331
Ames 0.006
ROA 0.02
SkinSen 0.962
Carcinogencity 0.046
EI 0.958
Respiratory 0.899
NR-Aromatase 0.046
Antiviral No
Prediction 0.564918