79002-39-4 Benzofuran-5-carbonitrile

Introduction

CAS No. :	79002-39-4	MDL No. :	MFCD05664402
Formula :	C9H5NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SXFQAFFSEZRQCJ-UHFFFAOYSA-N
M.W :	143.14	Pubchem ID :	2795184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.93
TPSA :	36.93 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.345 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.515 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0642 mg/ml ; 0.000449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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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