2-Chloro-N-(2-(diethylamino)ethyl)quinoline-4-carboxamide

Introduction

CAS No. :	87864-14-0	MDL No. :	MFCD09743438
Formula :	C16H20ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZBLJANCSMJDSS-UHFFFAOYSA-N
M.W :	305.80	Pubchem ID :	13255244
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.68
TPSA :	45.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0288 mg/ml ; 0.000094 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.45
Solubility :	0.0107 mg/ml ; 0.0000351 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000283 mg/ml ; 0.000000927 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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

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