2,2'-(Phenylimino)diethanol

Introduction

CAS No. :	120-07-0	MDL No. :	MFCD00002845
Formula :	C10H15NO2	Boiling Point :	-
Linear Structure Formula :	N(C6H5)(CH2CH2OH)2	InChI Key :	OJPDDQSCZGTACX-UHFFFAOYSA-N
M.W :	181.23	Pubchem ID :	8416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.59
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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	11.5 mg/ml ; 0.0637 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	26.7 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.14 mg/ml ; 0.00628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P264-P270-P272-P280-P302+P352-P305+P351+P338-P310-P362+P364-P308+P311-P403-P501	UN#:	N/A
Hazard Statements:	H317-H318-H370-H412	Packing Group:	N/A
GHS Pictogram:

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