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

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Chemoinformaics analysis of SCOPOLIN


Physiochemical Properties
Molecular Weight 354.311 nRot 4
Heavy Atom Molecular Weight 336.167 nRig 18
Exact Molecular Weight 354.095 nRing 3
Solubility: LogS -2.113 nHRing 2
Solubility: LogP -0.613 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 9 APOL 45.9403
nHD 4 BPOL 25.8697
Medicinal Chemistry Properties
QED 0.508
Synth 3.61
Natural Product Likeliness 1.745
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.462
HIA 0.802
CACO-2 -5.606
Distribution
MDCK 0.000175295
BBB 0.685
PPB 0.39303
VDSS 0.613
Metabolism
FU 0.437774
CYP1A2-inh 0.035
CYP1A2-sub 0.345
CYP2c19-inh 0.013
CYP2c19-sub 0.344
CYP2c9-inh 0.001
CYP2c9-sub 0.373
CYP2d6-inh 0.006
CYP2d6-sub 0.4
CYP3a4-inh 0.006
CYP3a4-sub 0.042
Excretion
CL 3.414
T12 0.504
Toxicity
hERG 0.063
Ames 0.196
ROA 0.06
SkinSen 0.031
Carcinogencity 0.764
EI 0.01
Respiratory 0.015
NR-Aromatase 0.204
Antiviral Prediction
Antiviral Yes
Prediction 0.623268
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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