1-Bromo-4-cyclohexylbenzene

Introduction

CAS No. :	25109-28-8	MDL No. :	MFCD00019339
Formula :	C12H15Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVIJLEREXMVRAN-UHFFFAOYSA-N
M.W :	239.15	Pubchem ID :	90718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.03
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	5.02
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	4.42
Log Po/w (SILICOS-IT) :	4.35
Consensus Log Po/w :	4.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00415 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.00415 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00486 mg/ml ; 0.0000203 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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