N-(2,3-Dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl)-2-(2-oxopyrrolidin-1-yl)acetamide

Introduction

CAS No. :	135463-81-9	MDL No. :	MFCD00901416
Formula :	C19H23N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSPGQHXMUKWNDI-UHFFFAOYSA-N
M.W :	341.40	Pubchem ID :	214346
Synonyms :	MKC-231;BCI-540	Chemical Name :	N-(2,3-Dimethyl-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-4-yl)-2-(2-oxopyrrolidin-1-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.81
TPSA :	75.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.124 mg/ml ; 0.000363 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.091 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.00107 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.48

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

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