Chemoinformaics analysis of Methyl 2-methylhexadecanoate


Molecular Weight 284.484 nRot 14
Heavy Atom Molecular Weight 248.196 nRig 1
Exact Molecular Weight 284.272 nRing 0
Solubility: LogS -6.746 nHRing 0
Solubility: LogP 7.409 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 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 18 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 55.6685
nHD 0 BPOL 38.7195
QED 0.294
Synth 2.355
Natural Product Likeliness 0.471
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.034
Pgp-sub 0
HIA 0.002
CACO-2 -4.767
MDCK 0.0000149
BBB 0.355
PPB 0.968745
VDSS 1.943
FU 0.020667
CYP1A2-inh 0.579
CYP1A2-sub 0.316
CYP2c19-inh 0.475
CYP2c19-sub 0.282
CYP2c9-inh 0.271
CYP2c9-sub 0.91
CYP2d6-inh 0.252
CYP2d6-sub 0.095
CYP3a4-inh 0.546
CYP3a4-sub 0.095
CL 5.017
T12 0.107
hERG 0.233
Ames 0.006
ROA 0.025
SkinSen 0.951
Carcinogencity 0.043
EI 0.969
Respiratory 0.881
NR-Aromatase 0.083
Antiviral Yes
Prediction 0.622228