Chemoinformaics analysis of (S)-N-(3,4-Dimethoxybenzyl)-1-phenylethanamine-


Molecular Weight 271.36 nRot 6
Heavy Atom Molecular Weight 250.192 nRig 12
Exact Molecular Weight 271.157 nRing 2
Solubility: LogS -2.194 nHRing 0
Solubility: LogP 2.639 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 3 APOL 45.0967
nHD 1 BPOL 25.1093
QED 0.871
Synth 2.003
Natural Product Likeliness -0.69
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.829
Pgp-sub 0.055
HIA 0.004
CACO-2 -4.532
MDCK 0.0000187
BBB 0.724
PPB 0.776694
VDSS 2.289
FU 0.0998543
CYP1A2-inh 0.744
CYP1A2-sub 0.941
CYP2c19-inh 0.869
CYP2c19-sub 0.92
CYP2c9-inh 0.05
CYP2c9-sub 0.631
CYP2d6-inh 0.971
CYP2d6-sub 0.93
CYP3a4-inh 0.761
CYP3a4-sub 0.683
CL 7.8
T12 0.685
hERG 0.106
Ames 0.087
ROA 0.672
SkinSen 0.076
Carcinogencity 0.045
EI 0.02
Respiratory 0.062
NR-Aromatase 0.012
Antiviral No
Prediction 0.709815