Chemoinformaics analysis of N-(2-Hydroxyethyl)dodecanamide


Molecular Weight 243.391 nRot 12
Heavy Atom Molecular Weight 214.159 nRig 1
Exact Molecular Weight 243.22 nRing 0
Solubility: LogS -1.62 nHRing 0
Solubility: LogP 2.19 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 45.421
nHD 2 BPOL 30.531
QED 0.542
Synth 2.488
Natural Product Likeliness 1.045
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.277
MDCK 0.0000294
BBB 0.997
PPB 0.380361
VDSS 1.021
FU 0.71477
CYP1A2-inh 0.624
CYP1A2-sub 0.12
CYP2c19-inh 0.08
CYP2c19-sub 0.783
CYP2c9-inh 0.036
CYP2c9-sub 0.147
CYP2d6-inh 0.044
CYP2d6-sub 0.219
CYP3a4-inh 0.022
CYP3a4-sub 0.281
CL 7.166
T12 0.749
hERG 0.014
Ames 0.024
ROA 0.042
SkinSen 0.713
Carcinogencity 0.555
EI 0.984
Respiratory 0.159
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.74142