Methyl 2-bromo-2-(3-methoxyphenyl)acetate

Introduction

CAS No. :	86215-57-8	MDL No. :	MFCD20489002
Formula :	C10H11BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWMCHHGKDMGQPQ-UHFFFAOYSA-N
M.W :	259.10	Pubchem ID :	289522
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.67
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	2.45
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) :	-3.12
Solubility :	0.197 mg/ml ; 0.000761 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.281 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.081 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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