Chemoinformaics analysis of Hexatriacontanoic acid


Molecular Weight 536.97 nRot 34
Heavy Atom Molecular Weight 464.394 nRig 21
Exact Molecular Weight 536.553 nRing 0
Solubility: LogS -3.071 nHRing 0
Solubility: LogP 2.977 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 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 109.733
nHD 1 BPOL 73.0989
QED 0.827
Synth 3.968
Natural Product Likeliness 1
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.079
Pgp-sub 0.471
HIA 0.004
CACO-2 -4.776
MDCK 0.0000135
BBB 0.492
PPB 0.496512
VDSS 1.419
FU 0.416275
CYP1A2-inh 0.186
CYP1A2-sub 0.916
CYP2c19-inh 0.072
CYP2c19-sub 0.906
CYP2c9-inh 0.019
CYP2c9-sub 0.196
CYP2d6-inh 0.706
CYP2d6-sub 0.889
CYP3a4-inh 0.243
CYP3a4-sub 0.896
CL 7.362
T12 0.357
hERG 0.696
Ames 0.017
ROA 0.758
SkinSen 0.102
Carcinogencity 0.113
EI 0.016
Respiratory 0.965
NR-Aromatase 0.006
Antiviral No
Prediction 0.606869