712-74-3 Benzene-1,2,4,5-tetracarbonitrile

Introduction

CAS No. :	712-74-3	MDL No. :	MFCD00043481
Formula :	C10H2N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FAAXSAZENACQBT-UHFFFAOYSA-N
M.W :	178.15	Pubchem ID :	12838
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.3
TPSA :	95.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.06 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.743 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.324 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311	UN#:	3439
Hazard Statements:	H300-H311-H331	Packing Group:	Ⅱ
GHS Pictogram:

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