2-Hydroxypropionic acid

Introduction

CAS No. :	50-21-5	MDL No. :	MFCD00004520
Formula :	C3H6O3	Boiling Point :	-
Linear Structure Formula :	HOCH(CH3)COOH	InChI Key :	JVTAAEKCZFNVCJ-UHFFFAOYSA-N
M.W :	90.08	Pubchem ID :	612
Synonyms :	Lactic acid	Chemical Name :	2-Hydroxypropionic acid

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	19.47
TPSA :	57.53 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.12
Solubility :	119.0 mg/ml ; 1.32 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.01
Solubility :	87.6 mg/ml ; 0.972 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.98
Solubility :	866.0 mg/ml ; 9.62 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P362+P364	UN#:	N/A
Hazard Statements:	H315-H318	Packing Group:	N/A
GHS Pictogram:

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