2,2'-((Ethane-1,2-diylbis(azanylylidene))bis(methanylylidene))diphenol

Introduction

CAS No. :	94-93-9	MDL No. :	MFCD00002244
Formula :	C16H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	HOC6H4CHNC2H4NCHC6H4OH	InChI Key :	VEUMANXWQDHAJV-UHFFFAOYSA-N
M.W :	268.31	Pubchem ID :	26518
Synonyms :		Chemical Name :	2,2'-((Ethane-1,2-diylbis(azanylylidene))bis(methanylylidene))diphenol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.73
TPSA :	65.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.326 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.235 mg/ml ; 0.000876 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00465 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.5

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

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