2,3-Dimethylbutane-2,3-diol

Introduction

CAS No. :	76-09-5	MDL No. :	MFCD00004462
Formula :	C6H14O2	Boiling Point :	-
Linear Structure Formula :	((CH3)2(OH)C)2	InChI Key :	IVDFJHOHABJVEH-UHFFFAOYSA-N
M.W :	118.17	Pubchem ID :	6425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	33.36
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	32.3 mg/ml ; 0.273 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	37.9 mg/ml ; 0.32 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	55.9 mg/ml ; 0.473 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:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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