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

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Chemoinformaics analysis of Delphinidin


Physiochemical Properties
Molecular Weight 338.699 nRot 1
Heavy Atom Molecular Weight 327.611 nRig 17
Exact Molecular Weight 338.019 nRing 3
Solubility: LogS -3.457 nHRing 1
Solubility: LogP 2.488 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 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 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 6 APOL 40.1787
nHD 6 BPOL 12.7713
Medicinal Chemistry Properties
QED 0.301
Synth 3.189
Natural Product Likeliness 1.714
NR-PPAR-gamma 0.934
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.017
HIA 0.054
CACO-2 -5.871
Distribution
MDCK 0.00000569
BBB 0.01
PPB 0.922022
VDSS 0.649
Metabolism
FU 0.086922
CYP1A2-inh 0.495
CYP1A2-sub 0.128
CYP2c19-inh 0.022
CYP2c19-sub 0.042
CYP2c9-inh 0.158
CYP2c9-sub 0.298
CYP2d6-inh 0.029
CYP2d6-sub 0.204
CYP3a4-inh 0.089
CYP3a4-sub 0.037
Excretion
CL 14.752
T12 0.937
Toxicity
hERG 0.153
Ames 0.432
ROA 0.033
SkinSen 0.954
Carcinogencity 0.04
EI 0.94
Respiratory 0.124
NR-Aromatase 0.914
Antiviral Prediction
Antiviral Yes
Prediction 0.721154
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