1,3-Dihydroxyacetone

Introduction

CAS No. :	96-26-4	MDL No. :	MFCD00004670
Formula :	C3H6O3	Boiling Point :	-
Linear Structure Formula :	OHCH2C(O)CH2OH	InChI Key :	RXKJFZQQPQGTFL-UHFFFAOYSA-N
M.W :	90.08	Pubchem ID :	670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	19.06
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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	-1.36
Log Po/w (WLOGP) :	-1.46
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	-0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.59
Solubility :	351.0 mg/ml ; 3.89 mol/l
Class :	Highly soluble
Log S (Ali) :	0.65
Solubility :	404.0 mg/ml ; 4.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.61
Solubility :	366.0 mg/ml ; 4.06 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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