2,2'-(Octylazanediyl)diethanol

Introduction

CAS No. :	15520-05-5	MDL No. :	MFCD06252160
Formula :	C12H27NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QZQNMMLYACBCMJ-UHFFFAOYSA-N
M.W :	217.35	Pubchem ID :	84963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.02
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.63 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (Ali) :	-2.87
Solubility :	0.296 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.265 mg/ml ; 0.00122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.85

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

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