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

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Chemoinformaics analysis of Digitoxin


Physiochemical Properties
Molecular Weight 764.95 nRot 7
Heavy Atom Molecular Weight 700.438 nRig 43
Exact Molecular Weight 764.435 nRing 8
Solubility: LogS -4.17 nHRing 4
Solubility: LogP 2.967 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 118 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 3
No. of Carbon atom 41 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 121.571
nHD 5 BPOL 77.2253
Medicinal Chemistry Properties
QED 0.217
Synth 6.08
Natural Product Likeliness 1.891
NR-PPAR-gamma 0.399
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.076
Pgp-sub 0.015
HIA 0.052
CACO-2 -5.42
Distribution
MDCK 0.0000704
BBB 0.064
PPB 0.951005
VDSS 0.71
Metabolism
FU 0.0558199
CYP1A2-inh 0
CYP1A2-sub 0.838
CYP2c19-inh 0.003
CYP2c19-sub 0.636
CYP2c9-inh 0.008
CYP2c9-sub 0.08
CYP2d6-inh 0.001
CYP2d6-sub 0.262
CYP3a4-inh 0.036
CYP3a4-sub 0.638
Excretion
CL 22.192
T12 0.024
Toxicity
hERG 0.523
Ames 0.111
ROA 0.997
SkinSen 0.133
Carcinogencity 0.101
EI 0.004
Respiratory 0.889
NR-Aromatase 0.802
Antiviral Prediction
Antiviral Yes
Prediction 0.853646
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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