Chemoinformaics analysis of N-(3,4-dimethoxybenzyl)-N-isopentylamine


Molecular Weight 237.343 nRot 7
Heavy Atom Molecular Weight 214.159 nRig 6
Exact Molecular Weight 237.173 nRing 1
Solubility: LogS -2.441 nHRing 0
Solubility: LogP 2.719 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 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 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 41.4202
nHD 1 BPOL 27.1158
QED 0.74
Synth 1.69
Natural Product Likeliness -0.334
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.994
HIA 0.004
CACO-2 -4.39
MDCK 0.0000487
BBB 0.797
PPB 0.342332
VDSS 3.399
FU 0.274716
CYP1A2-inh 0.741
CYP1A2-sub 0.89
CYP2c19-inh 0.45
CYP2c19-sub 0.937
CYP2c9-inh 0.031
CYP2c9-sub 0.667
CYP2d6-inh 0.959
CYP2d6-sub 0.917
CYP3a4-inh 0.558
CYP3a4-sub 0.479
CL 9.161
T12 0.747
hERG 0.336
Ames 0.007
ROA 0.83
SkinSen 0.607
Carcinogencity 0.046
EI 0.066
Respiratory 0.908
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.81681