(2S,5S)-Hexane-2,5-diol

Introduction

CAS No. :	34338-96-0	MDL No. :	MFCD00082583
Formula :	C6H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHMBHFSEKCCCBW-WDSKDSINSA-N
M.W :	118.17	Pubchem ID :	6950288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.28
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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	26.3 mg/ml ; 0.223 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	16.4 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	51.7 mg/ml ; 0.438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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