2,2'-(Propane-1,3-diylbis(azanediyl))bis(2-(hydroxymethyl)propane-1,3-diol)

Introduction

CAS No. :	64431-96-5	MDL No. :	MFCD00004689
Formula :	C11H26N2O6	Boiling Point :	-
Linear Structure Formula :	(HOCH2)3CNH(CH2)3NHC(CH2OH)3	InChI Key :	HHKZCCWKTZRCCL-UHFFFAOYSA-N
M.W :	282.33	Pubchem ID :	125132
Synonyms :	BTP	Chemical Name :	2,2'-(Propane-1,3-diylbis(azanediyl))bis(2-(hydroxymethyl)propane-1,3-diol)

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	8.0
Molar Refractivity :	67.64
TPSA :	145.44 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	-4.61
Log Po/w (WLOGP) :	-4.01
Log Po/w (MLOGP) :	-2.76
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	-2.22

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.11
Solubility :	36000.0 mg/ml ; 128.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.18
Solubility :	42600.0 mg/ml ; 151.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	151.0 mg/ml ; 0.536 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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