Chemoinformaics analysis of 11-Hexacosenoic acid Antimicrobial


Molecular Weight 394.684 nRot 23
Heavy Atom Molecular Weight 344.284 nRig 2
Exact Molecular Weight 394.381 nRing 0
Solubility: LogS -6.774 nHRing 0
Solubility: LogP 10.276 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 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 2 No. of Arom Bond 0
nHA 1 APOL 78.3636
nHD 1 BPOL 51.0284
QED 0.138
Synth 2.077
Natural Product Likeliness 0.621
NR-PPAR-gamma 0.965
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -5.139
MDCK 0.0000118
BBB 0.01
PPB 0.996448
VDSS 1.951
FU 0.00812144
CYP1A2-inh 0.11
CYP1A2-sub 0.147
CYP2c19-inh 0.215
CYP2c19-sub 0.051
CYP2c9-inh 0.064
CYP2c9-sub 0.996
CYP2d6-inh 0.027
CYP2d6-sub 0.032
CYP3a4-inh 0.104
CYP3a4-sub 0.006
CL 2.802
T12 0.184
hERG 0.189
Ames 0.004
ROA 0.007
SkinSen 0.969
Carcinogencity 0.042
EI 0.918
Respiratory 0.537
NR-Aromatase 0.21
Antiviral No
Prediction 0.576397