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

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Chemoinformaics analysis of Diginatigenin


Physiochemical Properties
Molecular Weight 406.519 nRot 1
Heavy Atom Molecular Weight 372.247 nRig 25
Exact Molecular Weight 406.236 nRing 5
Solubility: LogS -3.816 nHRing 1
Solubility: LogP 1.704 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 65.893
nHD 4 BPOL 36.713
Medicinal Chemistry Properties
QED 0.49
Synth 5.139
Natural Product Likeliness 2.447
NR-PPAR-gamma 0.365
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.139
HIA 0.863
CACO-2 -5.288
Distribution
MDCK 0.0000626
BBB 0.935
PPB 0.737633
VDSS 2.479
Metabolism
FU 0.280019
CYP1A2-inh 0.012
CYP1A2-sub 0.514
CYP2c19-inh 0.007
CYP2c19-sub 0.469
CYP2c9-inh 0.109
CYP2c9-sub 0.842
CYP2d6-inh 0.002
CYP2d6-sub 0.327
CYP3a4-inh 0.049
CYP3a4-sub 0.152
Excretion
CL 16.478
T12 0.152
Toxicity
hERG 0.049
Ames 0.02
ROA 0.97
SkinSen 0.36
Carcinogencity 0.079
EI 0.009
Respiratory 0.891
NR-Aromatase 0.346
Antiviral Prediction
Antiviral Yes
Prediction 0.743471
OSADHI

A database of all the medicinal plants having PAN India presence.
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