4-(Chloromethyl)-2-methylquinoline

Introduction

CAS No. :	288399-19-9	MDL No. :	MFCD06797694
Formula :	C11H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRCWGPJQMVGBNY-UHFFFAOYSA-N
M.W :	191.66	Pubchem ID :	11535719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.47
TPSA :	12.89 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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0748 mg/ml ; 0.00039 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.234 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.00148 mg/ml ; 0.00000774 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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