4,4'-Azanediylbis(butan-1-ol)

Introduction

CAS No. :	79448-06-9	MDL No. :	MFCD20661326
Formula :	C8H19NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FTGIHCSSXPBYMX-UHFFFAOYSA-N
M.W :	161.24	Pubchem ID :	157518
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.7
TPSA :	52.49 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	96.4 mg/ml ; 0.598 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	50.0 mg/ml ; 0.31 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.58 mg/ml ; 0.00979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.15

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

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