Chemoinformaics analysis of Tetratriacontanoic acid


Molecular Weight 508.916 nRot 32
Heavy Atom Molecular Weight 440.372 nRig 31
Exact Molecular Weight 508.522 nRing 0
Solubility: LogS -2.665 nHRing 0
Solubility: LogP 4.012 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 0.478
Synth 4.151
Natural Product Likeliness 1.32
NR-PPAR-gamma 0.049
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.784
Pgp-sub 0.947
HIA 0.004
CACO-2 -5.591
MDCK 0.00000995
BBB 0.881
PPB 0.937169
VDSS 2.222
FU 0.047187
CYP1A2-inh 0.063
CYP1A2-sub 0.931
CYP2c19-inh 0.066
CYP2c19-sub 0.936
CYP2c9-inh 0.008
CYP2c9-sub 0.236
CYP2d6-inh 0.667
CYP2d6-sub 0.939
CYP3a4-inh 0.116
CYP3a4-sub 0.926
CL 4.735
T12 0.249
hERG 0.974
Ames 0.033
ROA 0.848
SkinSen 0.65
Carcinogencity 0.031
EI 0.007
Respiratory 0.934
NR-Aromatase 0.519
Antiviral No
Prediction 0.622537