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

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Chemoinformaics analysis of Diospyrol


Physiochemical Properties
Molecular Weight 346.382 nRot 1
Heavy Atom Molecular Weight 328.238 nRig 22
Exact Molecular Weight 346.121 nRing 4
Solubility: LogS -3.418 nHRing 0
Solubility: LogP 5.947 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 4
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 20
No. of Oxygen atom 4 No. of Arom Bond 22
nHA 4 APOL 51.9503
nHD 4 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.386
Synth 2.546
Natural Product Likeliness 0.659
NR-PPAR-gamma 0.988
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.098
Pgp-sub 0.007
HIA 0.036
CACO-2 -5.188
Distribution
MDCK 0.00000975
BBB 0.003
PPB 1.00145
VDSS 0.479
Metabolism
FU 0.00827765
CYP1A2-inh 0.967
CYP1A2-sub 0.679
CYP2c19-inh 0.691
CYP2c19-sub 0.056
CYP2c9-inh 0.577
CYP2c9-sub 0.746
CYP2d6-inh 0.466
CYP2d6-sub 0.742
CYP3a4-inh 0.103
CYP3a4-sub 0.136
Excretion
CL 7.387
T12 0.303
Toxicity
hERG 0.052
Ames 0.723
ROA 0.408
SkinSen 0.958
Carcinogencity 0.57
EI 0.941
Respiratory 0.609
NR-Aromatase 0.403
Antiviral Prediction
Antiviral No
Prediction 0.539365
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A database of all the medicinal plants having PAN India presence.
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