2,2-Dimethylcyclopropanecarbonitrile

Introduction

CAS No. :	5722-11-2	MDL No. :	MFCD01321153
Formula :	C6H9N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZPCJHBAFHCDRE-UHFFFAOYSA-N
M.W :	95.14	Pubchem ID :	260707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.33
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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	5.6 mg/ml ; 0.0589 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	4.07 mg/ml ; 0.0428 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	5.46 mg/ml ; 0.0574 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H302-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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