4-Bromo-2-methoxy-6-methylbenzoic acid

Introduction

CAS No. :	877149-08-1	MDL No. :	MFCD19105198
Formula :	C9H9BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLDCUIJIUVPBBV-UHFFFAOYSA-N
M.W :	245.07	Pubchem ID :	45480386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.56
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.181 mg/ml ; 0.000739 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.194 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.176 mg/ml ; 0.000718 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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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