1,3-Dicyanobenzene

Introduction

CAS No. :	626-17-5	MDL No. :	MFCD00001795
Formula :	C8H4N2	Boiling Point :	-
Linear Structure Formula :	(CN)2C6H4	InChI Key :	LAQPNDIUHRHNCV-UHFFFAOYSA-N
M.W :	128.13	Pubchem ID :	12276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.87
TPSA :	47.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	3.35 mg/ml ; 0.0262 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	5.33 mg/ml ; 0.0416 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.378 mg/ml ; 0.00295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P260-P270-P264-P314-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H373	Packing Group:	N/A
GHS Pictogram:

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