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

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Chemoinformaics analysis of GLUCINOL


Physiochemical Properties
Molecular Weight 342.297 nRot 3
Heavy Atom Molecular Weight 320.121 nRig 12
Exact Molecular Weight 342.116 nRing 2
Solubility: LogS -0.052 nHRing 1
Solubility: LogP -3.292 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 43.5314
nHD 8 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.244
Synth 4.201
Natural Product Likeliness 1.536
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.948
HIA 0.993
CACO-2 -5.726
Distribution
MDCK 0.000315781
BBB 0.516
PPB 0.153334
VDSS 0.283
Metabolism
FU 0.612289
CYP1A2-inh 0.001
CYP1A2-sub 0.015
CYP2c19-inh 0.002
CYP2c19-sub 0.047
CYP2c9-inh 0
CYP2c9-sub 0.069
CYP2d6-inh 0
CYP2d6-sub 0.083
CYP3a4-inh 0.002
CYP3a4-sub 0.001
Excretion
CL 1.271
T12 0.497
Toxicity
hERG 0.066
Ames 0.098
ROA 0.062
SkinSen 0.011
Carcinogencity 0.011
EI 0.007
Respiratory 0.02
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.806286
OSADHI

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