2-(Anthracen-9-ylmethylene)malononitrile

Introduction

CAS No. :	55490-87-4	MDL No. :	MFCD00176107
Formula :	C18H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDMANBWYQHJIFZ-UHFFFAOYSA-N
M.W :	254.29	Pubchem ID :	41459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.66
TPSA :	47.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	4.78
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00335 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.000785 mg/ml ; 0.00000309 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.01
Solubility :	0.000246 mg/ml ; 0.000000966 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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

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