4-Chloro-2-(methylsulfanyl)pyridine

Introduction

CAS No. :	334542-44-8	MDL No. :	MFCD11109868
Formula :	C6H6ClNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KHEHQWVIKAHHKR-UHFFFAOYSA-N
M.W :	159.64	Pubchem ID :	10534968
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.97
TPSA :	38.19 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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.305 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.277 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.119 mg/ml ; 0.000748 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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