1-Isothiocyanato-4-(methylsulfinyl)butane

Introduction

CAS No. :	4478-93-7	MDL No. :	MFCD00198068
Formula :	C6H11NOS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUVMJBTUFCVSAD-UHFFFAOYSA-N
M.W :	177.29	Pubchem ID :	5350
Synonyms :	SFN	Chemical Name :	1-Isothiocyanato-4-(methylsulfinyl)butane

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.4
TPSA :	80.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	5.64 mg/ml ; 0.0318 mol/l
Class :	Very soluble
Log S (Ali) :	-2.71
Solubility :	0.346 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.41 mg/ml ; 0.00796 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P210-P271-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P403+P235-P405	UN#:	2810
Hazard Statements:	H301+H331-H315-H319-H335-H227	Packing Group:	Ⅲ
GHS Pictogram:

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