Methyl 6-(bromomethyl)benzo[d][1,3]dioxole-5-carboxylate

Introduction

CAS No. :	5025-56-9	MDL No. :	MFCD18251144
Formula :	C10H9BrO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYMPAGZQZQRTOI-UHFFFAOYSA-N
M.W :	273.08	Pubchem ID :	72213782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.62
TPSA :	44.76 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.282 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.518 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0898 mg/ml ; 0.000329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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