Chemoinformaics analysis of 4-Methoxyamphetamine


Molecular Weight 165.236 nRot 3
Heavy Atom Molecular Weight 150.116 nRig 6
Exact Molecular Weight 165.115 nRing 1
Solubility: LogS -2.7 nHRing 0
Solubility: LogP 1.765 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 28.6039
nHD 1 BPOL 16.2141
QED 0.738
Synth 1.927
Natural Product Likeliness -0.021
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.272
HIA 0.006
CACO-2 -4.747
MDCK 0.0000549
BBB 0.825
PPB 0.344121
VDSS 5.23
FU 0.674248
CYP1A2-inh 0.711
CYP1A2-sub 0.893
CYP2c19-inh 0.142
CYP2c19-sub 0.923
CYP2c9-inh 0.024
CYP2c9-sub 0.375
CYP2d6-inh 0.954
CYP2d6-sub 0.922
CYP3a4-inh 0.076
CYP3a4-sub 0.465
CL 11.121
T12 0.358
hERG 0.415
Ames 0.116
ROA 0.943
SkinSen 0.276
Carcinogencity 0.136
EI 0.027
Respiratory 0.945
NR-Aromatase 0.009
Antiviral No
Prediction 0.892355