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

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Chemoinformaics analysis of dalbergioidin


Physiochemical Properties
Molecular Weight 288.255 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 18
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -3.519 nHRing 1
Solubility: LogP 1.801 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 37.8635
nHD 4 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.638
Synth 3.137
Natural Product Likeliness 1.956
NR-PPAR-gamma 0.54
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.02
Pgp-sub 0.022
HIA 0.11
CACO-2 -5.116
Distribution
MDCK 0.00000752
BBB 0.023
PPB 0.976034
VDSS 0.452
Metabolism
FU 0.0254778
CYP1A2-inh 0.937
CYP1A2-sub 0.614
CYP2c19-inh 0.267
CYP2c19-sub 0.055
CYP2c9-inh 0.722
CYP2c9-sub 0.933
CYP2d6-inh 0.68
CYP2d6-sub 0.739
CYP3a4-inh 0.856
CYP3a4-sub 0.177
Excretion
CL 14.638
T12 0.726
Toxicity
hERG 0.068
Ames 0.603
ROA 0.378
SkinSen 0.938
Carcinogencity 0.123
EI 0.91
Respiratory 0.052
NR-Aromatase 0.047
Antiviral Prediction
Antiviral Yes
Prediction 0.880642
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