Methyl 1-bromocyclohexanecarboxylate

Introduction

CAS No. :	3196-23-4	MDL No. :	MFCD00134214
Formula :	C8H13BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RNWRVPVPLQMTAP-UHFFFAOYSA-N
M.W :	221.09	Pubchem ID :	3518593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.65
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.484 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.433 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.746 mg/ml ; 0.00337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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