Chemoinformaics analysis of Tricosanoic acid Methyl Ester


Molecular Weight 368.646 nRot 21
Heavy Atom Molecular Weight 320.262 nRig 1
Exact Molecular Weight 368.365 nRing 0
Solubility: LogS -7.274 nHRing 0
Solubility: LogP 10.075 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 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 73.6901
nHD 0 BPOL 50.7579
QED 0.15
Synth 1.756
Natural Product Likeliness 0.185
NR-PPAR-gamma 0.092
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.078
MDCK 0.00000769
BBB 0.044
PPB 0.96976
VDSS 3.639
FU 0.0115452
CYP1A2-inh 0.096
CYP1A2-sub 0.166
CYP2c19-inh 0.208
CYP2c19-sub 0.057
CYP2c9-inh 0.066
CYP2c9-sub 0.963
CYP2d6-inh 0.245
CYP2d6-sub 0.028
CYP3a4-inh 0.24
CYP3a4-sub 0.028
CL 4.614
T12 0.082
hERG 0.479
Ames 0.006
ROA 0.013
SkinSen 0.97
Carcinogencity 0.033
EI 0.917
Respiratory 0.84
NR-Aromatase 0.053
Antiviral No
Prediction 0.58688