1,9-Dibromononane

Introduction

CAS No. :	4549-33-1	MDL No. :	MFCD00000279
Formula :	C9H18Br2	Boiling Point :	-
Linear Structure Formula :	CH2(CH2CH2CH2CH2Br)2	InChI Key :	WGAXVZXBFBHLMC-UHFFFAOYSA-N
M.W :	286.05	Pubchem ID :	20677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.12
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	5.3
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	4.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0108 mg/ml ; 0.0000376 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.00254 mg/ml ; 0.00000889 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00172 mg/ml ; 0.000006 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.46

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

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