Chemoinformaics analysis of Docosanoic Methyl Ester


Molecular Weight 442.801 nRot 23
Heavy Atom Molecular Weight 388.369 nRig 1
Exact Molecular Weight 442.384 nRing 0
Solubility: LogS -7.393 nHRing 0
Solubility: LogP 9.86 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 4 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 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 87.3628
nHD 0 BPOL 73.9532
QED 0.09
Synth 2.205
Natural Product Likeliness 0.105
NR-PPAR-gamma 0.03
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0
HIA 0.003
CACO-2 -5.013
MDCK 0.00000964
BBB 0.001
PPB 1.00609
VDSS 4.862
FU 0.00205657
CYP1A2-inh 0.106
CYP1A2-sub 0.2
CYP2c19-inh 0.25
CYP2c19-sub 0.114
CYP2c9-inh 0.099
CYP2c9-sub 0.951
CYP2d6-inh 0.112
CYP2d6-sub 0.042
CYP3a4-inh 0.287
CYP3a4-sub 0.038
CL 4.024
T12 0.068
hERG 0.581
Ames 0.008
ROA 0.002
SkinSen 0.975
Carcinogencity 0.026
EI 0.955
Respiratory 0.833
NR-Aromatase 0.253
Antiviral Yes
Prediction 0.529046