2,2,3,3-Tetramethylsuccinonitrile

Introduction

CAS No. :	3333-52-6	MDL No. :	MFCD00040683
Formula :	C8H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVQXQPNJHRNGID-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	18745
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.55
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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	3.89 mg/ml ; 0.0285 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.14 mg/ml ; 0.0084 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	2.93 mg/ml ; 0.0215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H300-H311+H331-H371-H373	Packing Group:	Ⅱ
GHS Pictogram:

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