5-(Aziridin-1-yl)-2,4-dinitrobenzamide

Introduction

CAS No. :	21919-05-1	MDL No. :
Formula :	C9H8N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOCXQMCIOTUMJV-UHFFFAOYSA-N
M.W :	252.18	Pubchem ID :	89105
Synonyms :		Chemical Name :	5-(Aziridin-1-yl)-2,4-dinitrobenzamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.21
TPSA :	137.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.03
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	-3.35
Consensus Log Po/w :	-0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	10.7 mg/ml ; 0.0423 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	0.952 mg/ml ; 0.00378 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	57.6 mg/ml ; 0.229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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