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

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Chemoinformaics analysis of Dioscin


Physiochemical Properties
Molecular Weight 869.055 nRot 7
Heavy Atom Molecular Weight 796.479 nRig 48
Exact Molecular Weight 868.482 nRing 9
Solubility: LogS -3.18 nHRing 5
Solubility: LogP 2.49 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 133 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 61 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 5
No. of Carbon atom 45 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 16 APOL 135.991
nHD 8 BPOL 86.1189
Medicinal Chemistry Properties
QED 0.168
Synth 6.675
Natural Product Likeliness 2.483
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.023
Pgp-sub 0.015
HIA 0.918
CACO-2 -5.609
Distribution
MDCK 0.000132483
BBB 0.041
PPB 0.888765
VDSS 0.215
Metabolism
FU 0.0746145
CYP1A2-inh 0
CYP1A2-sub 0.141
CYP2c19-inh 0.001
CYP2c19-sub 0.265
CYP2c9-inh 0
CYP2c9-sub 0.048
CYP2d6-inh 0
CYP2d6-sub 0.156
CYP3a4-inh 0.005
CYP3a4-sub 0.048
Excretion
CL 0.559
T12 0.019
Toxicity
hERG 0.015
Ames 0.109
ROA 0.968
SkinSen 0.002
Carcinogencity 0.108
EI 0.002
Respiratory 0.206
NR-Aromatase 0.592
Antiviral Prediction
Antiviral Yes
Prediction 0.852533
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A database of all the medicinal plants having PAN India presence.
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