2-(Methoxy(4-phenoxyphenyl)methylene)malononitrile

Introduction

CAS No. :	330792-69-3	MDL No. :	MFCD20140315
Formula :	C17H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRVRZQLHMPWLLY-UHFFFAOYSA-N
M.W :	276.29	Pubchem ID :	22347227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.05
TPSA :	66.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0454 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.0123 mg/ml ; 0.0000445 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.0025 mg/ml ; 0.00000906 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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

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