1-(Chloromethyl)naphthalene

Introduction

CAS No. :	86-52-2	MDL No. :	MFCD00004042
Formula :	C11H9Cl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMWGTKZEDLCVIG-UHFFFAOYSA-N
M.W :	176.64	Pubchem ID :	6845
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.71
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.029 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.081 mg/ml ; 0.000458 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00144 mg/ml ; 0.00000813 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.05

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H312-H314	Packing Group:	Ⅱ
GHS Pictogram:

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