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

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Chemoinformaics analysis of Dioscorin


Physiochemical Properties
Molecular Weight 2432.81 nRot 72
Heavy Atom Molecular Weight 2265.48 nRig 56
Exact Molecular Weight 2431.16 nRing 6
Solubility: LogS -0.702 nHRing 3
Solubility: LogP -4.409 No. of Aliphatic Rings 2
Acid Count 3 No. of Aromatic Rings 4
Base Count 5 No. of Aliphatic Carbocycles Rings 0
Atoms Count 336 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 170 No. of Aromatic Carbocycles 3
nHetero 61 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 166 No. of Saturated Hetero Cycles 2
No. of Carbon atom 109 No. of Saturated Rings 2
No. of Nitrogen atom 26 No. of Arom Atom 21
No. of Oxygen atom 33 No. of Arom Bond 22
nHA 35 APOL 353.584
nHD 35 BPOL 199.162
Medicinal Chemistry Properties
QED 0.012
Synth 9.061
Natural Product Likeliness 0.153
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -4.899
Distribution
MDCK 0.000688967
BBB 1
PPB 0.196922
VDSS -0.761
Metabolism
FU 0.332551
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.006
CYP2c9-inh 0
CYP2c9-sub 0.004
CYP2d6-inh 0
CYP2d6-sub 0.003
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL -0.799
T12 0.744
Toxicity
hERG 0
Ames 0
ROA 0.011
SkinSen 0.003
Carcinogencity 0
EI 0
Respiratory 0.527
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.924342
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A database of all the medicinal plants having PAN India presence.
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