Chemoinformaics analysis of 6-Octadecenyl 3-methylbutanoate


Molecular Weight 354.619 nRot 19
Heavy Atom Molecular Weight 308.251 nRig 1
Exact Molecular Weight 354.35 nRing 0
Solubility: LogS -7.295 nHRing 0
Solubility: LogP 9.385 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 70.6865
nHD 0 BPOL 48.7515
QED 0.174
Synth 2.018
Natural Product Likeliness 0.228
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.941
MDCK 0.0000105
BBB 0.067
PPB 0.969896
VDSS 2.749
FU 0.0165109
CYP1A2-inh 0.096
CYP1A2-sub 0.166
CYP2c19-inh 0.316
CYP2c19-sub 0.06
CYP2c9-inh 0.105
CYP2c9-sub 0.968
CYP2d6-inh 0.072
CYP2d6-sub 0.016
CYP3a4-inh 0.23
CYP3a4-sub 0.048
CL 5.792
T12 0.085
hERG 0.328
Ames 0.003
ROA 0.023
SkinSen 0.967
Carcinogencity 0.045
EI 0.96
Respiratory 0.785
NR-Aromatase 0.049
Antiviral Yes
Prediction 0.562023