2,3-Butanediol

Introduction

CAS No. :	513-85-9	MDL No. :	MFCD00004523
Formula :	C4H10O2	Boiling Point :	-
Linear Structure Formula :	(CH3)HC(OH)CH(CH3)OH	InChI Key :	OWBTYPJTUOEWEK-UHFFFAOYSA-N
M.W :	90.12	Pubchem ID :	262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.67
TPSA :	40.46 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-0.92
Log Po/w (WLOGP) :	-0.25
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.25
Solubility :	159.0 mg/ml ; 1.77 mol/l
Class :	Highly soluble
Log S (Ali) :	0.55
Solubility :	323.0 mg/ml ; 3.58 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.5
Solubility :	282.0 mg/ml ; 3.13 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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