2,5-Dibromohexanediamide

Introduction

CAS No. :	99584-96-0	MDL No. :	MFCD27976335
Formula :	C6H10Br2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PLSXNAQEJOGNKQ-UHFFFAOYSA-N
M.W :	301.96	Pubchem ID :	277410
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.51
TPSA :	86.18 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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	6.81 mg/ml ; 0.0226 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	4.82 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	6.62 mg/ml ; 0.0219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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