5-(Bromomethyl)undecane

Introduction

CAS No. :	85531-02-8	MDL No. :	MFCD23115881
Formula :	C12H25Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PQAMWMMOUKNGEL-UHFFFAOYSA-N
M.W :	249.23	Pubchem ID :	20447693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.67
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	6.28
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	4.89
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	5.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00446 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.07
Solubility :	0.000213 mg/ml ; 0.000000855 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00156 mg/ml ; 0.00000627 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.22

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

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