Diethyl 5-bromoisophthalate

Introduction

CAS No. :	127437-29-0	MDL No. :	MFCD12913556
Formula :	C12H13BrO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDFHATYWKREQJF-UHFFFAOYSA-N
M.W :	301.13	Pubchem ID :	182853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.31
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0966 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0455 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.019 mg/ml ; 0.000063 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.17

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

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