3,3-Dibromo-azepan-2-one

Introduction

CAS No. :	56987-35-0	MDL No. :	MFCD00154706
Formula :	C6H9Br2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJIRIIANVAJNNI-UHFFFAOYSA-N
M.W :	270.95	Pubchem ID :	283271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.54
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.528 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	2.04 mg/ml ; 0.00752 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.179 mg/ml ; 0.000659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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