Chemoinformaics analysis of 14-Methylhexadecanoic acid


Molecular Weight 270.457 nRot 14
Heavy Atom Molecular Weight 236.185 nRig 1
Exact Molecular Weight 270.256 nRing 0
Solubility: LogS -5.42 nHRing 0
Solubility: LogP 6.875 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 0.405
Synth 2.336
Natural Product Likeliness 0.747
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0
HIA 0.004
CACO-2 -4.844
MDCK 0.0000211
BBB 0.069
PPB 0.987982
VDSS 0.579
FU 0.00938577
CYP1A2-inh 0.273
CYP1A2-sub 0.202
CYP2c19-inh 0.162
CYP2c19-sub 0.168
CYP2c9-inh 0.27
CYP2c9-sub 0.987
CYP2d6-inh 0.007
CYP2d6-sub 0.044
CYP3a4-inh 0.027
CYP3a4-sub 0.024
CL 2.525
T12 0.545
hERG 0.031
Ames 0.005
ROA 0.018
SkinSen 0.892
Carcinogencity 0.059
EI 0.966
Respiratory 0.892
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.68199