58491-62-6 Furan-2,5-dicarbonitrile

Introduction

CAS No. :	58491-62-6	MDL No. :	MFCD00671519
Formula :	C6H2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCSYJHQYWTYFCM-UHFFFAOYSA-N
M.W :	118.09	Pubchem ID :	94081
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.14
TPSA :	60.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	2.52 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.3 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.19 mg/ml ; 0.0186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H315-H319-H331	Packing Group:	Ⅲ
GHS Pictogram:

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