10303-88-5 (S)-Methyl 2,3-dihydroxypropanoate

Introduction

CAS No. :	10303-88-5	MDL No. :	MFCD14636488
Formula :	C4H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COFCNNXZXGCREM-VKHMYHEASA-N
M.W :	120.10	Pubchem ID :	11083880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.95
TPSA :	66.76 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-1.19
Log Po/w (WLOGP) :	-1.49
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	-0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.36
Solubility :	277.0 mg/ml ; 2.31 mol/l
Class :	Highly soluble
Log S (Ali) :	0.28
Solubility :	230.0 mg/ml ; 1.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.79
Solubility :	739.0 mg/ml ; 6.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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