Methyl 3-bromo-4-(methylsulfonyl)benzoate

Introduction

CAS No. :	182003-84-5	MDL No. :	MFCD18651679
Formula :	C9H9BrO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOUKHGQKKHAEFL-UHFFFAOYSA-N
M.W :	293.13	Pubchem ID :	22123540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.52
TPSA :	68.82 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.437 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.509 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0686 mg/ml ; 0.000234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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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