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

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Chemoinformaics analysis of Confusameline


Physiochemical Properties
Molecular Weight 215.208 nRot 1
Heavy Atom Molecular Weight 206.136 nRig 15
Exact Molecular Weight 215.058 nRing 3
Solubility: LogS -3.219 nHRing 2
Solubility: LogP 2.672 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 4 APOL 29.5471
nHD 1 BPOL 13.6409
Medicinal Chemistry Properties
QED 0.678
Synth 2.573
Natural Product Likeliness 1.175
NR-PPAR-gamma 0.856
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.756
Distribution
MDCK 0.0000217
BBB 0.067
PPB 0.944589
VDSS 0.49
Metabolism
FU 0.047134
CYP1A2-inh 0.99
CYP1A2-sub 0.853
CYP2c19-inh 0.61
CYP2c19-sub 0.119
CYP2c9-inh 0.386
CYP2c9-sub 0.877
CYP2d6-inh 0.806
CYP2d6-sub 0.893
CYP3a4-inh 0.838
CYP3a4-sub 0.202
Excretion
CL 11.677
T12 0.721
Toxicity
hERG 0.05
Ames 0.261
ROA 0.385
SkinSen 0.6
Carcinogencity 0.826
EI 0.332
Respiratory 0.931
NR-Aromatase 0.623
Antiviral Prediction
Antiviral No
Prediction 0.632744
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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