3,3'-Azanediylbis(propan-1-ol)

Introduction

CAS No. :	14002-33-6	MDL No. :	MFCD00046013
Formula :	C6H15NO2	Boiling Point :	-
Linear Structure Formula :	HN(CH2CH2CH2OH)2	InChI Key :	CXMYWOCYTPKBPP-UHFFFAOYSA-N
M.W :	133.19	Pubchem ID :	106986
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.08
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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	-0.66
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	-0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.27
Solubility :	249.0 mg/ml ; 1.87 mol/l
Class :	Highly soluble
Log S (Ali) :	0.24
Solubility :	231.0 mg/ml ; 1.73 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.18
Solubility :	8.86 mg/ml ; 0.0665 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

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

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