4-Chloro-7-ethoxyquinoline

Introduction

CAS No. :	178984-50-4	MDL No. :	MFCD26395197
Formula :	C11H10ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXQRJBISXXFVNK-UHFFFAOYSA-N
M.W :	207.66	Pubchem ID :	66487247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.05
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0533 mg/ml ; 0.000257 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0791 mg/ml ; 0.000381 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.0029 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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