2,2'-(Ethane-1,2-diylidenebis(azanylylidene))diphenol

Introduction

CAS No. :	1149-16-2	MDL No. :	MFCD00002183
Formula :	C14H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZKAPSZEPRQQGK-UHFFFAOYSA-N
M.W :	240.26	Pubchem ID :	96335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.23
TPSA :	65.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.133 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0593 mg/ml ; 0.000247 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0265 mg/ml ; 0.00011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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