7-Acetamido-8-nitro-3,4-Dihydro-2H-1,5-benzodioxepine

Introduction

CAS No. :	81864-61-1	MDL No. :	MFCD00508726
Formula :	C11H12N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DYQUOBYQMFRMHM-UHFFFAOYSA-N
M.W :	252.22	Pubchem ID :	4578373
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.25
TPSA :	93.38 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.939 mg/ml ; 0.00372 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.191 mg/ml ; 0.000758 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.831 mg/ml ; 0.0033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

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

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