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

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Chemoinformaics analysis of DIGITONIN


Physiochemical Properties
Molecular Weight 1229.32 nRot 14
Heavy Atom Molecular Weight 1136.59 nRig 60
Exact Molecular Weight 1228.57 nRing 11
Solubility: LogS -0.035 nHRing 7
Solubility: LogP -3.086 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 177 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 29 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 92 No. of Saturated Hetero Cycles 7
No. of Carbon atom 56 No. of Saturated Rings 11
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 29 No. of Arom Bond 0
nHA 29 APOL 178.123
nHD 17 BPOL 113.127
Medicinal Chemistry Properties
QED 0.072
Synth 7.832
Natural Product Likeliness 1.815
NR-PPAR-gamma 0.108
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.051
Pgp-sub 0.176
HIA 1
CACO-2 -6.383
Distribution
MDCK 0.00213109
BBB 0.202
PPB 0.223402
VDSS -0.715
Metabolism
FU 0.157857
CYP1A2-inh 0
CYP1A2-sub 0.006
CYP2c19-inh 0
CYP2c19-sub 0.036
CYP2c9-inh 0
CYP2c9-sub 0.021
CYP2d6-inh 0
CYP2d6-sub 0.048
CYP3a4-inh 0.001
CYP3a4-sub 0.001
Excretion
CL -0.087
T12 0.03
Toxicity
hERG 0.024
Ames 0.045
ROA 0.873
SkinSen 0.001
Carcinogencity 0.012
EI 0.001
Respiratory 0.005
NR-Aromatase 0.652
Antiviral Prediction
Antiviral Yes
Prediction 0.859505
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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