1-(2-Chloroethyl)naphthalene

Introduction

CAS No. :	41332-02-9	MDL No. :	MFCD01321149
Formula :	C12H11Cl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COIBFCUQUWJKEN-UHFFFAOYSA-N
M.W :	190.67	Pubchem ID :	3540711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.52
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	4.19
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	3.81

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0104 mg/ml ; 0.0000546 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.17
Solubility :	0.0129 mg/ml ; 0.0000678 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.000603 mg/ml ; 0.00000316 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.19

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

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