Methyl 4-(bromomethyl)cyclohexanecarboxylate

Introduction

CAS No. :	1331776-42-1	MDL No. :	MFCD29921565
Formula :	C9H15BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	235.12	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.42
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.665 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.76 mg/ml ; 0.00323 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.88 mg/ml ; 0.00374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1760
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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