Chemoinformaics analysis of Tetratriacontanoic acid


Molecular Weight 508.916 nRot 32
Heavy Atom Molecular Weight 440.372 nRig 1
Exact Molecular Weight 508.522 nRing 0
Solubility: LogS -7.469 nHRing 0
Solubility: LogP 13.877 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 104 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 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 103.726
nHD 1 BPOL 69.0861
QED 0.092
Synth 1.753
Natural Product Likeliness 0.193
NR-PPAR-gamma 0.857
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -5.325
MDCK 0.00000186
BBB 0.001
PPB 1.02298
VDSS 3.318
FU 0.00344901
CYP1A2-inh 0.028
CYP1A2-sub 0.111
CYP2c19-inh 0.093
CYP2c19-sub 0.043
CYP2c9-inh 0.01
CYP2c9-sub 0.998
CYP2d6-inh 0.024
CYP2d6-sub 0.009
CYP3a4-inh 0.064
CYP3a4-sub 0.002
CL 2.875
T12 0.038
hERG 0.54
Ames 0.005
ROA 0.004
SkinSen 0.978
Carcinogencity 0.015
EI 0.906
Respiratory 0.517
NR-Aromatase 0.075
Antiviral No
Prediction 0.622537