Methyl 3-bromo-4-propoxybenzoate

Introduction

CAS No. :	216965-51-4	MDL No. :	MFCD06801019
Formula :	C11H13BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YYRHDQVNPWMLTA-UHFFFAOYSA-N
M.W :	273.12	Pubchem ID :	22597810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.53
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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.069 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0482 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0149 mg/ml ; 0.0000546 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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