99010-24-9|1-Isobutyl-1H-imidazo[4,5-c]quinoline

Introduction

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

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 Ų

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

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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