3-Methylenecyclobutanecarbonitrile

Introduction

CAS No. :	15760-35-7	MDL No. :	MFCD01085401
Formula :	C6H7N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRWMAMOBIQQJSA-UHFFFAOYSA-N
M.W :	93.13	Pubchem ID :	27474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.12
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	12.7 mg/ml ; 0.137 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	15.2 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	6.76 mg/ml ; 0.0726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P272-P280-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P312-P322-P330-P333+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1992
Hazard Statements:	H225-H301-H312-H332-H315-H317-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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