2-Hydroxy-N-phenylbenzamide

Introduction

CAS No. :	87-17-2	MDL No. :	MFCD00002212
Formula :	C13H11NO2	Boiling Point :	-
Linear Structure Formula :	C6H5NHC(O)C6H4OH	InChI Key :	WKEDVNSFRWHDNR-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	6872
Synonyms :	2-Hydroxybenzanilide	Chemical Name :	2-Hydroxy-N-phenylbenzamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.68
TPSA :	49.33 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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0562 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0223 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.00961 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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