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

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Chemoinformaics analysis of ISOQUINOLINE


Physiochemical Properties
Molecular Weight 129.162 nRot 0
Heavy Atom Molecular Weight 122.106 nRig 11
Exact Molecular Weight 129.058 nRing 2
Solubility: LogS -1.481 nHRing 1
Solubility: LogP 2.061 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 20.7976
nHD 0 BPOL 8.16245
Medicinal Chemistry Properties
QED 0.531
Synth 1.542
Natural Product Likeliness -0.728
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.01
HIA 0.007
CACO-2 -4.141
Distribution
MDCK 0.0000365
BBB 0.886
PPB 0.837678
VDSS 2.287
Metabolism
FU 0.176121
CYP1A2-inh 0.986
CYP1A2-sub 0.582
CYP2c19-inh 0.854
CYP2c19-sub 0.439
CYP2c9-inh 0.273
CYP2c9-sub 0.556
CYP2d6-inh 0.736
CYP2d6-sub 0.618
CYP3a4-inh 0.584
CYP3a4-sub 0.346
Excretion
CL 12.951
T12 0.67
Toxicity
hERG 0.059
Ames 0.149
ROA 0.821
SkinSen 0.92
Carcinogencity 0.323
EI 0.991
Respiratory 0.707
NR-Aromatase 0.803
Antiviral Prediction
Antiviral No
Prediction 0.772308
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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