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

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Chemoinformaics analysis of Azafrin


Physiochemical Properties
Molecular Weight 426.597 nRot 8
Heavy Atom Molecular Weight 388.293 nRig 7
Exact Molecular Weight 426.277 nRing 1
Solubility: LogS -3.179 nHRing 0
Solubility: LogP 8.257 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 73.6361
nHD 3 BPOL 38.9899
Medicinal Chemistry Properties
QED 0.346
Synth 2.069
Natural Product Likeliness 0.51
NR-PPAR-gamma 0.98
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.102
Distribution
MDCK 0.000017
BBB 0.025
PPB 0.998247
VDSS 0.655
Metabolism
FU 0.00598939
CYP1A2-inh 0.341
CYP1A2-sub 0.179
CYP2c19-inh 0.532
CYP2c19-sub 0.06
CYP2c9-inh 0.149
CYP2c9-sub 0.846
CYP2d6-inh 0.694
CYP2d6-sub 0.067
CYP3a4-inh 0.112
CYP3a4-sub 0.016
Excretion
CL 1.835
T12 0.284
Toxicity
hERG 0.373
Ames 0.01
ROA 0.027
SkinSen 0.754
Carcinogencity 0.041
EI 0.981
Respiratory 0.896
NR-Aromatase 0.119
Antiviral Prediction
Antiviral Yes
Prediction 0.537481
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