2-Hydroxy-N-(4-hydroxyphenyl)benzamide

Introduction

CAS No. :	526-18-1	MDL No. :	MFCD00020026
Formula :	C13H11NO3	Boiling Point :	-
Linear Structure Formula :	HOC6H4NHCOC6H4OH	InChI Key :	LGCMKPRGGJRYGM-UHFFFAOYSA-N
M.W :	229.23	Pubchem ID :	4602
Synonyms :	4'-Hydroxysalicylanilide;Oxaphenamide;Saryuurin;PHPS;Salmidochol;NSC 93960;Oksafenamid;Auxobil;Osalmid	Chemical Name :	2-Hydroxy-N-(4-hydroxyphenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.7
TPSA :	69.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0393 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-4.6
Solubility :	0.00573 mg/ml ; 0.000025 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0388 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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