(4-(Chloromethyl)phenyl)(phenyl)sulfane

Introduction

CAS No. :	1208-87-3	MDL No. :	MFCD09907764
Formula :	C13H11ClS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RLFHPRWHJYDGSD-UHFFFAOYSA-N
M.W :	234.74	Pubchem ID :	71022
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.77
TPSA :	25.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	4.95
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	4.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.00835 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00553 mg/ml ; 0.0000236 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000208 mg/ml ; 0.000000887 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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