OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Azimine


Physiochemical Properties
Molecular Weight 422.61 nRot 0
Heavy Atom Molecular Weight 380.274 nRig 30
Exact Molecular Weight 422.314 nRing 6
Solubility: LogS -2.825 nHRing 6
Solubility: LogP 3.106 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 6
No. of Carbon atom 24 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 6 APOL 73.4933
nHD 2 BPOL 48.4827
Medicinal Chemistry Properties
QED 0.575
Synth 5.964
Natural Product Likeliness 1.009
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.842
Pgp-sub 0.914
HIA 0.422
CACO-2 -4.9
Distribution
MDCK 0.0000756
BBB 0.026
PPB 0.576332
VDSS 0.772
Metabolism
FU 0.315959
CYP1A2-inh 0.029
CYP1A2-sub 0.085
CYP2c19-inh 0.268
CYP2c19-sub 0.065
CYP2c9-inh 0.016
CYP2c9-sub 0.083
CYP2d6-inh 0.961
CYP2d6-sub 0.886
CYP3a4-inh 0.696
CYP3a4-sub 0.504
Excretion
CL 2.15
T12 0.226
Toxicity
hERG 0.748
Ames 0.013
ROA 0.03
SkinSen 0.685
Carcinogencity 0.048
EI 0.005
Respiratory 0.941
NR-Aromatase 0.055
Antiviral Prediction
Antiviral Yes
Prediction 0.656029
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