2-(3-(Dimethylamino)-1-methoxyallylidene)malononitrile

Introduction

CAS No. :	95689-38-6	MDL No. :	MFCD00975440
Formula :	C9H11N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEUYKZLMAGACBX-SNAWJCMRSA-N
M.W :	177.20	Pubchem ID :	5710132
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.91
TPSA :	60.05 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	12.0 mg/ml ; 0.0678 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	5.38 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	60.2 mg/ml ; 0.34 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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

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