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[ CAS No. 99010-24-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99010-24-9
Chemical Structure| 99010-24-9
Structure of 99010-24-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 99010-24-9 ]

CAS No. :99010-24-9 MDL No. :MFCD08460216
Formula : C14H15N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CXYOCSTZCULCAE-UHFFFAOYSA-N
M.W : 225.29 Pubchem ID :11424651
Synonyms :
Chemical Name :1-Isobutyl-1H-imidazo[4,5-c]quinoline

Calculated chemistry of [ 99010-24-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.72
TPSA : 30.71 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0647 mg/ml ; 0.000287 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.119 mg/ml ; 0.000527 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.00535 mg/ml ; 0.0000238 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 99010-24-9 ]

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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Chemical Structure| 99010-63-6

A1157587[ 99010-63-6 ]

1H-Imidazo[4,5-c]quinoline, 1-(2-methylpropyl)-, 5-oxide

Reason: Derivatives

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