2-(Chloromethyl)naphthalene

Introduction

CAS No. :	2506-41-4	MDL No. :	MFCD00046488
Formula :	C11H9Cl	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPCHQYWZAVTABQ-UHFFFAOYSA-N
M.W :	176.64	Pubchem ID :	75632
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) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0371 mg/ml ; 0.00021 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.122 mg/ml ; 0.000688 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 :	1.0
Synthetic accessibility :	1.05

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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