Dimethyl 5-bromoisophthalate

Introduction

CAS No. :	51760-21-5	MDL No. :	MFCD00078709
Formula :	C10H9BrO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUJINGKSNJNXEB-UHFFFAOYSA-N
M.W :	273.08	Pubchem ID :	103954
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 :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.257 mg/ml ; 0.00094 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.236 mg/ml ; 0.000864 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 :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P304+P340-P302+P352-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine