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

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Chemoinformaics analysis of 3-METHOXYICAJINE


Physiochemical Properties
Molecular Weight 394.471 nRot 1
Heavy Atom Molecular Weight 368.263 nRig 31
Exact Molecular Weight 394.189 nRing 7
Solubility: LogS -1.98 nHRing 5
Solubility: LogP 0.924 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 3
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 61.1546
nHD 0 BPOL 34.7114
Medicinal Chemistry Properties
QED 0.728
Synth 6.494
Natural Product Likeliness 1.998
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.636
Pgp-sub 0.022
HIA 0.014
CACO-2 -5.236
Distribution
MDCK 0.0000335
BBB 0.976
PPB 0.271857
VDSS 2.547
Metabolism
FU 0.705549
CYP1A2-inh 0.008
CYP1A2-sub 0.671
CYP2c19-inh 0.042
CYP2c19-sub 0.96
CYP2c9-inh 0.024
CYP2c9-sub 0.113
CYP2d6-inh 0.005
CYP2d6-sub 0.46
CYP3a4-inh 0.254
CYP3a4-sub 0.941
Excretion
CL 14.955
T12 0.226
Toxicity
hERG 0.266
Ames 0.013
ROA 0.747
SkinSen 0.369
Carcinogencity 0.716
EI 0.008
Respiratory 0.927
NR-Aromatase 0.369
Antiviral Prediction
Antiviral Yes
Prediction 0.607593
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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