2-(3,4-Dihydronaphthalen-1(2H)-ylidene)malononitrile

Introduction

CAS No. :	2510-03-4	MDL No. :	MFCD00089254
Formula :	C13H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZEJZIWLBVDFZEK-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	3586445
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.23
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.11
TPSA :	47.58 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 :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.254 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.157 mg/ml ; 0.000808 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0377 mg/ml ; 0.000194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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