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Chemoinformaics analysis of Ephedradine c


Physiochemical Properties
Molecular Weight 536.673 nRot 3
Heavy Atom Molecular Weight 496.353 nRig 38
Exact Molecular Weight 536.3 nRing 5
Solubility: LogS -2.173 nHRing 3
Solubility: LogP 0.901 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 7 APOL 85.1817
nHD 3 BPOL 50.4923
Medicinal Chemistry Properties
QED 0.554
Synth 5.488
Natural Product Likeliness 0.859
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.791
Pgp-sub 0.947
HIA 0.181
CACO-2 -5.645
Distribution
MDCK 0.0000097
BBB 0.599
PPB 0.59552
VDSS 2.273
Metabolism
FU 0.592182
CYP1A2-inh 0.007
CYP1A2-sub 0.108
CYP2c19-inh 0.038
CYP2c19-sub 0.901
CYP2c9-inh 0.034
CYP2c9-sub 0.075
CYP2d6-inh 0.175
CYP2d6-sub 0.66
CYP3a4-inh 0.677
CYP3a4-sub 0.923
Excretion
CL 3.75
T12 0.196
Toxicity
hERG 0.606
Ames 0.517
ROA 0.468
SkinSen 0.248
Carcinogencity 0.029
EI 0.004
Respiratory 0.593
NR-Aromatase 0.38
Antiviral Prediction
Antiviral Yes
Prediction 0.92642
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