2,5-Diethoxyterephthalohydrazide

Introduction

CAS No. :	1136292-71-1	MDL No. :	MFCD31381058
Formula :	C12H18N4O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XSSPHNOJIAIZCR-UHFFFAOYSA-N
M.W :	282.30	Pubchem ID :	101962189
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	70.83
TPSA :	128.7 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) :	-8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	24.0 mg/ml ; 0.0851 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	3.55 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.511 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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