38428-14-7 Isobutyl 2-isobutoxyquinoline-1(2H)-carboxylate

Introduction

CAS No. :	38428-14-7	MDL No. :	MFCD00006702
Formula :	C18H25NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LPBHYOYZZIFCQT-UHFFFAOYSA-N
M.W :	303.40	Pubchem ID :	100621
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.78
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0117 mg/ml ; 0.0000384 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00178 mg/ml ; 0.00000586 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0555 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.09

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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