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

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Chemoinformaics analysis of Koenoline


Physiochemical Properties
Molecular Weight 227.263 nRot 2
Heavy Atom Molecular Weight 214.159 nRig 15
Exact Molecular Weight 227.095 nRing 3
Solubility: LogS -3.402 nHRing 1
Solubility: LogP 2.664 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 2 APOL 34.7523
nHD 2 BPOL 15.3477
Medicinal Chemistry Properties
QED 0.707
Synth 2.014
Natural Product Likeliness 0.627
NR-PPAR-gamma 0.178
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.014
Pgp-sub 0.008
HIA 0.019
CACO-2 -4.785
Distribution
MDCK 0.0000126
BBB 0.84
PPB 0.819901
VDSS 0.891
Metabolism
FU 0.0867001
CYP1A2-inh 0.991
CYP1A2-sub 0.951
CYP2c19-inh 0.592
CYP2c19-sub 0.442
CYP2c9-inh 0.233
CYP2c9-sub 0.858
CYP2d6-inh 0.898
CYP2d6-sub 0.903
CYP3a4-inh 0.576
CYP3a4-sub 0.504
Excretion
CL 7.882
T12 0.768
Toxicity
hERG 0.022
Ames 0.65
ROA 0.04
SkinSen 0.687
Carcinogencity 0.628
EI 0.944
Respiratory 0.966
NR-Aromatase 0.327
Antiviral Prediction
Antiviral Yes
Prediction 0.706466
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