(Bromomethyl)cyclohexane

Introduction

CAS No. :	2550-36-9	MDL No. :	MFCD00001509
Formula :	C7H13Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UUWSLBWDFJMSFP-UHFFFAOYSA-N
M.W :	177.08	Pubchem ID :	137636
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.52
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) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.182 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.162 mg/ml ; 0.000916 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.476 mg/ml ; 0.00269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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