1-Bromo-4-dodecylbenzene

Introduction

CAS No. :	126930-72-1	MDL No. :	MFCD00191386
Formula :	C18H29Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RFFMRBISTZHCNY-UHFFFAOYSA-N
M.W :	325.33	Pubchem ID :	15120506
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	11
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.98
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.75
Log Po/w (XLOGP3) :	8.96
Log Po/w (WLOGP) :	6.91
Log Po/w (MLOGP) :	6.27
Log Po/w (SILICOS-IT) :	7.1
Consensus Log Po/w :	6.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.01
Solubility :	0.0000318 mg/ml ; 0.0000000978 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.85
Solubility :	0.000000461 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.06
Solubility :	0.0000028 mg/ml ; 0.0000000086 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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