2,2-(Benzylimino)diethanol

Introduction

CAS No. :	101-32-6	MDL No. :	MFCD00020587
Formula :	C11H17NO2	Boiling Point :	-
Linear Structure Formula :	C6H5CH2N(CH2CH2OH)2	InChI Key :	MIZIOHLLYXVEHJ-UHFFFAOYSA-N
M.W :	195.26	Pubchem ID :	7553
Synonyms :		Chemical Name :	2,2-(BENZYLIMINO)DIETHANOL

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.86
TPSA :	43.7 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	5.99 mg/ml ; 0.0307 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	8.5 mg/ml ; 0.0435 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.478 mg/ml ; 0.00245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

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

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