Chemoinformaics analysis of 15-Methylhexadecanoic acid


Molecular Weight 270.457 nRot 14
Heavy Atom Molecular Weight 236.185 nRig 27
Exact Molecular Weight 270.256 nRing 0
Solubility: LogS -4.099 nHRing 0
Solubility: LogP 4.596 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 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 17 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 52.665
nHD 1 BPOL 34.977
QED 0.448
Synth 3.645
Natural Product Likeliness 1.674
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.082
Pgp-sub 0.001
HIA 0.103
CACO-2 -5.476
MDCK 0.0000128
BBB 0.004
PPB 1.00865
VDSS 0.348
FU 0.014572
CYP1A2-inh 0.855
CYP1A2-sub 0.664
CYP2c19-inh 0.293
CYP2c19-sub 0.085
CYP2c9-inh 0.835
CYP2c9-sub 0.704
CYP2d6-inh 0.425
CYP2d6-sub 0.164
CYP3a4-inh 0.337
CYP3a4-sub 0.246
CL 3.208
T12 0.245
hERG 0.007
Ames 0.849
ROA 0.441
SkinSen 0.828
Carcinogencity 0.813
EI 0.507
Respiratory 0.151
NR-Aromatase 0.852
Antiviral Yes
Prediction 0.621002