Chemoinformaics analysis of Docosanoic acid 1-methyl-butyl ester


Molecular Weight 410.727 nRot 23
Heavy Atom Molecular Weight 356.295 nRig 1
Exact Molecular Weight 410.412 nRing 0
Solubility: LogS -7.512 nHRing 0
Solubility: LogP 10.82 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 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 82.7008
nHD 0 BPOL 56.7772
QED 0.124
Synth 2.529
Natural Product Likeliness 0.271
NR-PPAR-gamma 0.244
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.002
MDCK 0.00000625
BBB 0.018
PPB 0.978914
VDSS 3.266
FU 0.0132391
CYP1A2-inh 0.066
CYP1A2-sub 0.148
CYP2c19-inh 0.138
CYP2c19-sub 0.053
CYP2c9-inh 0.053
CYP2c9-sub 0.972
CYP2d6-inh 0.091
CYP2d6-sub 0.016
CYP3a4-inh 0.221
CYP3a4-sub 0.031
CL 4.67
T12 0.046
hERG 0.361
Ames 0.002
ROA 0.008
SkinSen 0.971
Carcinogencity 0.031
EI 0.9
Respiratory 0.696
NR-Aromatase 0.096
Antiviral No
Prediction 0.528914