1-Bromo-4-octylbenzene

Introduction

CAS No. :	51554-93-9	MDL No. :	MFCD00038348
Formula :	C14H21Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OOZQSVXPBCINJF-UHFFFAOYSA-N
M.W :	269.22	Pubchem ID :	142854
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.76
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	6.26
Log Po/w (WLOGP) :	5.35
Log Po/w (MLOGP) :	5.32
Log Po/w (SILICOS-IT) :	5.49
Consensus Log Po/w :	5.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.00139 mg/ml ; 0.00000516 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.05
Solubility :	0.000241 mg/ml ; 0.000000897 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.47
Solubility :	0.0000912 mg/ml ; 0.000000339 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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