5-Norbornene-2-carbonitrile

Introduction

CAS No. :	95-11-4	MDL No. :	MFCD00167563
Formula :	C8H9N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMAXQTDMWYDIJX-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	7218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.62
TPSA :	23.79 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	4.37 mg/ml ; 0.0367 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	4.11 mg/ml ; 0.0345 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	24.1 mg/ml ; 0.202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.46

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H227	Packing Group:
GHS Pictogram:

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