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

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Chemoinformaics analysis of Erystagallin A


Physiochemical Properties
Molecular Weight 422.521 nRot 5
Heavy Atom Molecular Weight 392.281 nRig 22
Exact Molecular Weight 422.209 nRing 4
Solubility: LogS -4.016 nHRing 2
Solubility: LogP 6.419 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 67.4338
nHD 2 BPOL 35.3042
Medicinal Chemistry Properties
QED 0.654
Synth 3.998
Natural Product Likeliness 2.305
NR-PPAR-gamma 0.708
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.936
Pgp-sub 0.163
HIA 0.017
CACO-2 -4.764
Distribution
MDCK 0.0000153
BBB 0.034
PPB 0.878768
VDSS 4.649
Metabolism
FU 0.121569
CYP1A2-inh 0.377
CYP1A2-sub 0.597
CYP2c19-inh 0.912
CYP2c19-sub 0.651
CYP2c9-inh 0.838
CYP2c9-sub 0.932
CYP2d6-inh 0.595
CYP2d6-sub 0.871
CYP3a4-inh 0.666
CYP3a4-sub 0.582
Excretion
CL 14.305
T12 0.069
Toxicity
hERG 0.323
Ames 0.441
ROA 0.757
SkinSen 0.868
Carcinogencity 0.084
EI 0.559
Respiratory 0.783
NR-Aromatase 0.868
Antiviral Prediction
Antiviral Yes
Prediction 0.816627
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