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

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Chemoinformaics analysis of Daidzin


Physiochemical Properties
Molecular Weight 416.382 nRot 4
Heavy Atom Molecular Weight 396.222 nRig 24
Exact Molecular Weight 416.111 nRing 4
Solubility: LogS -3.973 nHRing 2
Solubility: LogP 0.109 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 55.6239
nHD 5 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.406
Synth 3.66
Natural Product Likeliness 1.539
NR-PPAR-gamma 0.161
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.167
HIA 0.633
CACO-2 -5.788
Distribution
MDCK 0.0000453
BBB 0.349
PPB 0.871526
VDSS 0.925
Metabolism
FU 0.0847537
CYP1A2-inh 0.074
CYP1A2-sub 0.043
CYP2c19-inh 0.032
CYP2c19-sub 0.062
CYP2c9-inh 0.013
CYP2c9-sub 0.494
CYP2d6-inh 0.099
CYP2d6-sub 0.571
CYP3a4-inh 0.034
CYP3a4-sub 0.052
Excretion
CL 2.267
T12 0.297
Toxicity
hERG 0.054
Ames 0.197
ROA 0.143
SkinSen 0.075
Carcinogencity 0.893
EI 0.016
Respiratory 0.028
NR-Aromatase 0.774
Antiviral Prediction
Antiviral Yes
Prediction 0.800125
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