1-Bromo-4-decylbenzene

Introduction

CAS No. :	106418-67-1	MDL No. :	MFCD00061112
Formula :	C16H25Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SWTGVSCSSDYINB-UHFFFAOYSA-N
M.W :	297.27	Pubchem ID :	13757384
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.37
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) :	-2.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.32
Log Po/w (XLOGP3) :	7.68
Log Po/w (WLOGP) :	6.13
Log Po/w (MLOGP) :	5.81
Log Po/w (SILICOS-IT) :	6.29
Consensus Log Po/w :	6.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.19
Solubility :	0.000193 mg/ml ; 0.000000648 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.52
Solubility :	0.00000896 mg/ml ; 0.0000000301 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.27
Solubility :	0.000016 mg/ml ; 0.0000000537 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.05

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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