3-(Ethylthio)butanoic acid

Introduction

CAS No. :	89534-40-7	MDL No. :	MFCD12131552
Formula :	C6H12O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFYGRPLJFXVZKY-UHFFFAOYSA-N
M.W :	148.22	Pubchem ID :	313506
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.32
TPSA :	62.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	1.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	8.69 mg/ml ; 0.0586 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.23 mg/ml ; 0.00832 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	15.6 mg/ml ; 0.105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	3265
Hazard Statements:	H290-H314	Packing Group:	Ⅲ
GHS Pictogram:

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