DL-3-Hydroxybutyric Acid

Introduction

CAS No. :	300-85-6	MDL No. :	MFCD00004546
Formula :	C4H8O3	Boiling Point :	-
Linear Structure Formula :	CH3CHOHCH2CO2H	InChI Key :	WHBMMWSBFZVSSR-UHFFFAOYSA-N
M.W :	104.10	Pubchem ID :	441
Synonyms :	β-Hydroxybutyric acid;(±)-β-Hydroxybutyrate;βOHB;NSC 3806;BHB;3-hydroxybutanoic acid	Chemical Name :	DL-3-Hydroxybutyric Acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.28
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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	99.5 mg/ml ; 0.956 mol/l
Class :	Very soluble
Log S (Ali) :	-0.21
Solubility :	64.3 mg/ml ; 0.618 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.55
Solubility :	372.0 mg/ml ; 3.57 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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