3,5-Dinitrobenzonitrile

Introduction

CAS No. :	4110-35-4	MDL No. :	MFCD00007228
Formula :	C7H3N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSDNULNTQAUNFQ-UHFFFAOYSA-N
M.W :	193.12	Pubchem ID :	20062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.8
TPSA :	115.43 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 :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	-2.44
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.417 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.0086 mg/ml ; 0.0000445 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	10.9 mg/ml ; 0.0564 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H301-H315-H319-H335-H373-H312+H332	Packing Group:	Ⅲ
GHS Pictogram:

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