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

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Chemoinformaics analysis of Kudzuisoflavone B


Physiochemical Properties
Molecular Weight 506.466 nRot 2
Heavy Atom Molecular Weight 488.322 nRig 40
Exact Molecular Weight 506.1 nRing 7
Solubility: LogS -4.432 nHRing 3
Solubility: LogP 3.812 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 26
No. of Oxygen atom 8 No. of Arom Bond 28
nHA 8 APOL 68.5183
nHD 2 BPOL 25.8697
Medicinal Chemistry Properties
QED 0.357
Synth 4.083
Natural Product Likeliness 1.22
NR-PPAR-gamma 0.966
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.016
Pgp-sub 0.72
HIA 0.011
CACO-2 -5.019
Distribution
MDCK 0.0000181
BBB 0.006
PPB 0.947903
VDSS 0.637
Metabolism
FU 0.0309677
CYP1A2-inh 0.212
CYP1A2-sub 0.13
CYP2c19-inh 0.946
CYP2c19-sub 0.054
CYP2c9-inh 0.827
CYP2c9-sub 0.945
CYP2d6-inh 0.967
CYP2d6-sub 0.819
CYP3a4-inh 0.836
CYP3a4-sub 0.373
Excretion
CL 4.515
T12 0.395
Toxicity
hERG 0.36
Ames 0.042
ROA 0.989
SkinSen 0.943
Carcinogencity 0.902
EI 0.535
Respiratory 0.25
NR-Aromatase 0.84
Antiviral Prediction
Antiviral Yes
Prediction 0.702785
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