Chemoinformaics analysis of Dotriacontanoic acid


Molecular Weight 480.862 nRot 30
Heavy Atom Molecular Weight 416.35 nRig 6
Exact Molecular Weight 480.491 nRing 0
Solubility: LogS -1.29 nHRing 0
Solubility: LogP 1.113 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 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 97.7188
nHD 1 BPOL 65.0732
QED 0.477
Synth 3.02
Natural Product Likeliness 2.003
NR-PPAR-gamma 0.754
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.064
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.346
MDCK 0.00009
BBB 0.99
PPB 0.321672
VDSS 0.691
FU 0.632952
CYP1A2-inh 0.079
CYP1A2-sub 0.1
CYP2c19-inh 0.027
CYP2c19-sub 0.453
CYP2c9-inh 0.007
CYP2c9-sub 0.751
CYP2d6-inh 0.008
CYP2d6-sub 0.442
CYP3a4-inh 0.034
CYP3a4-sub 0.268
CL 10.446
T12 0.817
hERG 0.009
Ames 0.062
ROA 0.016
SkinSen 0.587
Carcinogencity 0.799
EI 0.909
Respiratory 0.091
NR-Aromatase 0.006
Antiviral No
Prediction 0.624666