(3-Chloro-4-methylphenyl)(methyl)sulfane

Introduction

CAS No. :	53250-85-4	MDL No. :	MFCD11617781
Formula :	C8H9ClS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHADXSMKJDNHKP-UHFFFAOYSA-N
M.W :	172.68	Pubchem ID :	20690284
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.14
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0225 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.00758 mg/ml ; 0.0000439 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0221 mg/ml ; 0.000128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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