Chemoinformaics analysis of Methyl triacontanoate


Molecular Weight 466.835 nRot 28
Heavy Atom Molecular Weight 404.339 nRig 48
Exact Molecular Weight 466.475 nRing 0
Solubility: LogS -4.813 nHRing 0
Solubility: LogP 4.737 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 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 94.7152
nHD 0 BPOL 64.8028
QED 0.193
Synth 7.1
Natural Product Likeliness 1.657
NR-PPAR-gamma 0.08
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.944
HIA 0.547
CACO-2 -5.26
MDCK 0.0000244
BBB 0.487
PPB 0.910275
VDSS 1.904
FU 0.0613141
CYP1A2-inh 0.004
CYP1A2-sub 0.977
CYP2c19-inh 0.062
CYP2c19-sub 0.953
CYP2c9-inh 0.091
CYP2c9-sub 0.332
CYP2d6-inh 0.969
CYP2d6-sub 0.904
CYP3a4-inh 0.956
CYP3a4-sub 0.934
CL 3.607
T12 0.001
hERG 0.91
Ames 0.057
ROA 0.997
SkinSen 0.008
Carcinogencity 0.822
EI 0.006
Respiratory 0.964
NR-Aromatase 0.28
Antiviral No
Prediction 0.53608