Dimethyl 4-bromophthalate

Introduction

CAS No. :	87639-57-4	MDL No. :	MFCD07772010
Formula :	C10H9BrO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AMNIKUDFXYWYSY-UHFFFAOYSA-N
M.W :	273.08	Pubchem ID :	11323262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.7
TPSA :	52.6 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.268 mg/ml ; 0.000982 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.254 mg/ml ; 0.000929 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.108 mg/ml ; 0.000396 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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