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

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Chemoinformaics analysis of CATHANNEINE


Physiochemical Properties
Molecular Weight 426.513 nRot 3
Heavy Atom Molecular Weight 396.273 nRig 27
Exact Molecular Weight 426.215 nRing 6
Solubility: LogS -4.171 nHRing 4
Solubility: LogP 2.292 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 61 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 3
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 7 APOL 66.2938
nHD 0 BPOL 40.4602
Medicinal Chemistry Properties
QED 0.684
Synth 5.965
Natural Product Likeliness 1.826
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.874
HIA 0.023
CACO-2 -5.224
Distribution
MDCK 0.0000372
BBB 0.839
PPB 0.478526
VDSS 1.983
Metabolism
FU 0.573219
CYP1A2-inh 0.017
CYP1A2-sub 0.51
CYP2c19-inh 0.029
CYP2c19-sub 0.948
CYP2c9-inh 0.007
CYP2c9-sub 0.06
CYP2d6-inh 0.942
CYP2d6-sub 0.882
CYP3a4-inh 0.148
CYP3a4-sub 0.774
Excretion
CL 4.195
T12 0.016
Toxicity
hERG 0.248
Ames 0.154
ROA 0.97
SkinSen 0.054
Carcinogencity 0.92
EI 0.014
Respiratory 0.97
NR-Aromatase 0.112
Antiviral Prediction
Antiviral Yes
Prediction 0.872917
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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