cis-2-(tert-Butyl)maleonitrile

Introduction

CAS No. :	169309-80-2	MDL No. :	MFCD12405597
Formula :	C8H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGGPUYXDGYTCJX-QPJJXVBHSA-N
M.W :	134.18	Pubchem ID :	14810343
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.33
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.21
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) :	-1.63
Solubility :	3.17 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	0.787 mg/ml ; 0.00587 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	6.42 mg/ml ; 0.0479 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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