1-Bromo-2-cyclohexylethane

Introduction

CAS No. :	1647-26-3	MDL No. :	MFCD00019398
Formula :	C8H15Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JRQAAYVLPPGEHT-UHFFFAOYSA-N
M.W :	191.11	Pubchem ID :	15440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.33
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0658 mg/ml ; 0.000344 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0314 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.2 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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