3,3',3'',3'''-(Ethane-1,2-diylbis(azanetriyl))tetrakis(propan-1-ol)

Introduction

CAS No. :	5261-23-4	MDL No. :	MFCD23135560
Formula :	C14H32N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ORAJHYSVXOYBCP-UHFFFAOYSA-N
M.W :	292.42	Pubchem ID :	332247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	15
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	79.85
TPSA :	87.4 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) :	-8.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.03
Solubility :	275.0 mg/ml ; 0.94 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	134.0 mg/ml ; 0.459 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	3.57 mg/ml ; 0.0122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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

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