2,2'-(m-Tolylazanediyl)diethanol

Introduction

CAS No. :	91-99-6	MDL No. :	MFCD00020578
Formula :	C11H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMNDRLYLEVCGAG-UHFFFAOYSA-N
M.W :	195.26	Pubchem ID :	7073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.55
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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.25 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	2.18 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.497 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338-P501	UN#:	1759
Hazard Statements:	H318-H412	Packing Group:	Ⅲ
GHS Pictogram:

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