Chemoinformaics analysis of BETA-PHENETHYLAMINE


Molecular Weight 121.183 nRot 2
Heavy Atom Molecular Weight 110.095 nRig 6
Exact Molecular Weight 121.089 nRing 1
Solubility: LogS 0.232 nHRing 0
Solubility: LogP 1.285 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 21.7947
nHD 1 BPOL 10.4653
QED 0.625
Synth 1.292
Natural Product Likeliness 0.109
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.144
CACO-2 -4.763
MDCK 0.0000891
BBB 0.947
PPB 0.174982
VDSS 5.45
FU 0.665208
CYP1A2-inh 0.837
CYP1A2-sub 0.726
CYP2c19-inh 0.111
CYP2c19-sub 0.743
CYP2c9-inh 0.014
CYP2c9-sub 0.208
CYP2d6-inh 0.722
CYP2d6-sub 0.859
CYP3a4-inh 0.021
CYP3a4-sub 0.309
CL 8.999
T12 0.737
hERG 0.182
Ames 0.03
ROA 0.685
SkinSen 0.682
Carcinogencity 0.067
EI 0.703
Respiratory 0.939
NR-Aromatase 0.007
Antiviral No
Prediction 0.916637