2-Chloroethyl phenyl sulfide

Introduction

CAS No. :	5535-49-9	MDL No. :	MFCD00013691
Formula :	C8H9ClS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDXIHHOPZFCEAP-UHFFFAOYSA-N
M.W :	172.68	Pubchem ID :	21702
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.77
TPSA :	25.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0843 mg/ml ; 0.000488 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0403 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0204 mg/ml ; 0.000118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P308+P313-P361+P364-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H311+H331-H314-H350	Packing Group:	Ⅱ
GHS Pictogram:

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