1,1'-Oxybis(propan-2-ol)

Introduction

CAS No. :	110-98-5	MDL No. :	MFCD00004538
Formula :	C6H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZUXKVXMJOIAOF-UHFFFAOYSA-N
M.W :	134.17	Pubchem ID :	8087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.36
TPSA :	49.69 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.14
Solubility :	96.5 mg/ml ; 0.719 mol/l
Class :	Very soluble
Log S (Ali) :	-0.16
Solubility :	93.1 mg/ml ; 0.694 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	102.0 mg/ml ; 0.76 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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

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