950596-58-4|2-Amino-4,5-bis(2-methoxyethoxy)benzonitrile

Introduction

CAS No. :	950596-58-4	MDL No. :	MFCD16619377
Formula :	C13H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCXKYIJVCWFCLF-UHFFFAOYSA-N
M.W :	266.29	Pubchem ID :	23725560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.94
TPSA :	86.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	3.15 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-2.58
Solubility :	0.706 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0878 mg/ml ; 0.00033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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