N-(2-Mercaptoethyl)acetamide

Introduction

CAS No. :	1190-73-4	MDL No. :	MFCD00037831
Formula :	C4H9NOS	Boiling Point :	-
Linear Structure Formula :	HSCH2CH2NHCOCH3	InChI Key :	AXFZADXWLMXITO-UHFFFAOYSA-N
M.W :	119.19	Pubchem ID :	14484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.27
TPSA :	67.9 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	63.4 mg/ml ; 0.532 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	18.9 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	8.69 mg/ml ; 0.0729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	3334
Hazard Statements:	H315-H319-H413-H372	Packing Group:	Ⅲ
GHS Pictogram:

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