26496-94-6 Ethyl 4-(bromomethyl)benzoate

Introduction

CAS No. :	26496-94-6	MDL No. :	MFCD03791307
Formula :	C10H11BrO2	Boiling Point :	No data available
Linear Structure Formula :	C(O)OC2H5C6H4CH2Br	InChI Key :	TWQLMAJROCNXEA-UHFFFAOYSA-N
M.W :	243.10	Pubchem ID :	954261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.36
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0881 mg/ml ; 0.000362 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0915 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0175 mg/ml ; 0.0000721 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314-H410	Packing Group:	Ⅱ
GHS Pictogram:

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