2,2-Dimethylmalononitrile

Introduction

CAS No. :	7321-55-3	MDL No. :	MFCD01321253
Formula :	C5H6N2	Boiling Point :	-
Linear Structure Formula :	(CH3)2C(CN)2	InChI Key :	BCMJJXWXMZYZKN-UHFFFAOYSA-N
M.W :	94.11	Pubchem ID :	23742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.39
TPSA :	47.58 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	11.1 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	3.92 mg/ml ; 0.0416 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	15.4 mg/ml ; 0.164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P501-P261-P270-P240-P210-P241-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P332+P313-P362-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2926
Hazard Statements:	H301+H311+H331-H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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