5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid

Introduction

CAS No. :	4065-45-6	MDL No. :	MFCD00024962
Formula :	C14H12O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXVGEDCSTKKODG-UHFFFAOYSA-N
M.W :	308.31	Pubchem ID :	19988
Synonyms :	Benzophenone-4;3-Benzoyl-4-hydroxy-6-Methoxybenzenesulfonic Acid;UV-248;NSC 60584	Chemical Name :	5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.69
TPSA :	109.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.16 mg/ml ; 0.00052 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.024 mg/ml ; 0.0000779 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0547 mg/ml ; 0.000177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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