1,11-Dibromoundecane

Introduction

CAS No. :	16696-65-4	MDL No. :	MFCD00000224
Formula :	C11H22Br2	Boiling Point :	-
Linear Structure Formula :	Br(CH2)11Br	InChI Key :	SIBVHGAPHVRHMJ-UHFFFAOYSA-N
M.W :	314.10	Pubchem ID :	85551
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.73
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) :	-3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.92
Log Po/w (XLOGP3) :	6.37
Log Po/w (WLOGP) :	5.29
Log Po/w (MLOGP) :	5.02
Log Po/w (SILICOS-IT) :	5.22
Consensus Log Po/w :	5.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00227 mg/ml ; 0.00000724 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.16
Solubility :	0.000217 mg/ml ; 0.00000069 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000301 mg/ml ; 0.000000957 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.66

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

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