1-Bromo-4-(trans-4-propylcyclohexyl)benzene

Introduction

CAS No. :	86579-53-5	MDL No. :	MFCD00577367
Formula :	C15H21Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GMZABADCQVWQPS-UHFFFAOYSA-N
M.W :	281.23	Pubchem ID :	5209939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.45
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	6.48
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	5.17
Log Po/w (SILICOS-IT) :	5.08
Consensus Log Po/w :	5.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.75
Solubility :	0.000505 mg/ml ; 0.0000018 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.28
Solubility :	0.000149 mg/ml ; 0.00000053 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.65
Solubility :	0.000631 mg/ml ; 0.00000224 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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