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

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Chemoinformaics analysis of Diginatin


Physiochemical Properties
Molecular Weight 796.948 nRot 7
Heavy Atom Molecular Weight 732.436 nRig 43
Exact Molecular Weight 796.424 nRing 8
Solubility: LogS -3.417 nHRing 4
Solubility: LogP 1.349 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 120 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 15 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 15 No. of Arom Bond 0
nHA 15 APOL 123.175
nHD 7 BPOL 77.2253
Medicinal Chemistry Properties
QED 0.185
Synth 6.365
Natural Product Likeliness 1.825
NR-PPAR-gamma 0.798
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.072
HIA 0.614
CACO-2 -5.991
Distribution
MDCK 0.000146097
BBB 0.066
PPB 0.54311
VDSS 0.348
Metabolism
FU 0.154397
CYP1A2-inh 0
CYP1A2-sub 0.32
CYP2c19-inh 0.001
CYP2c19-sub 0.394
CYP2c9-inh 0.001
CYP2c9-sub 0.074
CYP2d6-inh 0
CYP2d6-sub 0.153
CYP3a4-inh 0.016
CYP3a4-sub 0.327
Excretion
CL 15.709
T12 0.03
Toxicity
hERG 0.242
Ames 0.077
ROA 0.998
SkinSen 0.05
Carcinogencity 0.088
EI 0.003
Respiratory 0.614
NR-Aromatase 0.875
Antiviral Prediction
Antiviral Yes
Prediction 0.859863
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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