4-(Methylthio)benzylchloride

Introduction

CAS No. :	874-87-3	MDL No. :	MFCD00270118
Formula :	C8H9ClS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWVZFHRDLPHBEG-UHFFFAOYSA-N
M.W :	172.68	Pubchem ID :	70128
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.93
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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.122 mg/ml ; 0.000707 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.0954 mg/ml ; 0.000552 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0212 mg/ml ; 0.000123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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