2-Methylenepentanedinitrile

Introduction

CAS No. :	1572-52-7	MDL No. :	MFCD00001869
Formula :	C6H6N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGCJVMZXRCLPRQ-UHFFFAOYSA-N
M.W :	106.13	Pubchem ID :	74080
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.98
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	21.2 mg/ml ; 0.2 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	8.42 mg/ml ; 0.0794 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	6.12 mg/ml ; 0.0577 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313	UN#:	3276
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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