4-(3-Formylphenoxy)benzonitrile

Introduction

CAS No. :	90178-72-6	MDL No. :	MFCD11500847
Formula :	C14H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZNFFJDNCDHKHEJ-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	13238540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.06
TPSA :	50.09 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 :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0704 mg/ml ; 0.000315 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0338 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00448 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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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