2-Furonitrile

Introduction

CAS No. :	617-90-3	MDL No. :	MFCD00003223
Formula :	C5H3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YXDXXGXWFJCXEB-UHFFFAOYSA-N
M.W :	93.08	Pubchem ID :	69245
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.42
TPSA :	36.93 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	2.62 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	4.43 mg/ml ; 0.0475 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	2.31 mg/ml ; 0.0248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P243-P261-P240-P241-P242-P280-P264-P270-P271-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P363-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H226-H318-H302+H312+H332	Packing Group:	Ⅲ
GHS Pictogram:

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