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Chemoinformaics analysis of Methylephedrine


Physiochemical Properties
Molecular Weight 179.263 nRot 3
Heavy Atom Molecular Weight 162.127 nRig 6
Exact Molecular Weight 179.131 nRing 1
Solubility: LogS -0.995 nHRing 0
Solubility: LogP 1.22 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 31.6075
nHD 1 BPOL 18.7645
Medicinal Chemistry Properties
QED 0.763
Synth 2.622
Natural Product Likeliness 0.361
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.211
HIA 0.01
CACO-2 -5.097
Distribution
MDCK 0.0000157
BBB 0.992
PPB 0.472957
VDSS 3.341
Metabolism
FU 0.637541
CYP1A2-inh 0.186
CYP1A2-sub 0.442
CYP2c19-inh 0.028
CYP2c19-sub 0.966
CYP2c9-inh 0.005
CYP2c9-sub 0.189
CYP2d6-inh 0.826
CYP2d6-sub 0.897
CYP3a4-inh 0.005
CYP3a4-sub 0.598
Excretion
CL 9.647
T12 0.695
Toxicity
hERG 0.063
Ames 0.009
ROA 0.787
SkinSen 0.109
Carcinogencity 0.186
EI 0.468
Respiratory 0.899
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.733491
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