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

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Chemoinformaics analysis of SCILLAREN


Physiochemical Properties
Molecular Weight 692.799 nRot 6
Heavy Atom Molecular Weight 640.383 nRig 39
Exact Molecular Weight 692.341 nRing 7
Solubility: LogS -2.533 nHRing 3
Solubility: LogP 0.473 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 101 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 105.219
nHD 7 BPOL 61.7148
Medicinal Chemistry Properties
QED 0.207
Synth 5.571
Natural Product Likeliness 2.494
NR-PPAR-gamma 0.582
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.061
HIA 0.991
CACO-2 -5.67
Distribution
MDCK 0.000100802
BBB 0.088
PPB 0.874955
VDSS 0.67
Metabolism
FU 0.0909411
CYP1A2-inh 0.001
CYP1A2-sub 0.492
CYP2c19-inh 0.003
CYP2c19-sub 0.439
CYP2c9-inh 0.002
CYP2c9-sub 0.125
CYP2d6-inh 0.002
CYP2d6-sub 0.245
CYP3a4-inh 0.034
CYP3a4-sub 0.091
Excretion
CL 1.12
T12 0.056
Toxicity
hERG 0.036
Ames 0.111
ROA 0.988
SkinSen 0.005
Carcinogencity 0.404
EI 0.002
Respiratory 0.476
NR-Aromatase 0.834
Antiviral Prediction
Antiviral Yes
Prediction 0.846483
OSADHI

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

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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