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[ CAS No. 18507-89-6 ] {[proInfo.proName]}

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Chemical Structure| 18507-89-6
Chemical Structure| 18507-89-6
Structure of 18507-89-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18507-89-6 ]

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Product Details of [ 18507-89-6 ]

CAS No. :18507-89-6 MDL No. :MFCD00673686
Formula : C24H35NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JHAYEQICABJSTP-UHFFFAOYSA-N
M.W : 417.54 Pubchem ID :29112
Synonyms :
Chemical Name :Ethyl 6-(decyloxy)-7-ethoxy-4-hydroxyquinoline-3-carboxylate

Calculated chemistry of [ 18507-89-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.58
Num. rotatable bonds : 15
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 120.91
TPSA : 77.88 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.1
Log Po/w (XLOGP3) : 7.41
Log Po/w (WLOGP) : 6.04
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 6.3
Consensus Log Po/w : 5.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.35
Solubility : 0.000185 mg/ml ; 0.000000443 mol/l
Class : Poorly soluble
Log S (Ali) : -8.88
Solubility : 0.000000555 mg/ml ; 0.0000000013 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.82
Solubility : 0.00000638 mg/ml ; 0.0000000153 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.32

Safety of [ 18507-89-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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