3-Mercaptopropionic acid

Introduction

CAS No. :	107-96-0	MDL No. :	MFCD00004897
Formula :	C3H6O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKIDEFUBRARXTE-UHFFFAOYSA-N
M.W :	106.14	Pubchem ID :	6514
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.24
TPSA :	76.1 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	24.5 mg/ml ; 0.231 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	2.69 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	83.3 mg/ml ; 0.785 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P234-P261-P264-P270-P271-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P390-P405-P406-P501	UN#:	2922
Hazard Statements:	H290-H301-H314-H332-H401	Packing Group:	Ⅱ
GHS Pictogram:

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