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

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Chemoinformaics analysis of 2-METHYLQUINOLINE


Physiochemical Properties
Molecular Weight 143.189 nRot 0
Heavy Atom Molecular Weight 134.117 nRig 11
Exact Molecular Weight 143.074 nRing 2
Solubility: LogS -1.629 nHRing 1
Solubility: LogP 2.341 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 0 No. of Arom Bond 11
nHA 1 APOL 23.8011
nHD 0 BPOL 10.1689
Medicinal Chemistry Properties
QED 0.552
Synth 1.463
Natural Product Likeliness -1.06
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.531
Distribution
MDCK 0.0000245
BBB 0.956
PPB 0.908183
VDSS 0.903
Metabolism
FU 0.0885084
CYP1A2-inh 0.987
CYP1A2-sub 0.931
CYP2c19-inh 0.417
CYP2c19-sub 0.377
CYP2c9-inh 0.083
CYP2c9-sub 0.475
CYP2d6-inh 0.387
CYP2d6-sub 0.887
CYP3a4-inh 0.076
CYP3a4-sub 0.336
Excretion
CL 4.935
T12 0.401
Toxicity
hERG 0.079
Ames 0.824
ROA 0.293
SkinSen 0.542
Carcinogencity 0.714
EI 0.989
Respiratory 0.937
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.823467
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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