N-(4-Bromophenyl)-2,6-dihydroxybenzamide

Introduction

CAS No. :	20788-07-2	MDL No. :	MFCD00864511
Formula :	C13H10BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHYNKGRWCDKNEG-UHFFFAOYSA-N
M.W :	308.13	Pubchem ID :	65696
Synonyms :		Chemical Name :	N-(4-Bromophenyl)-2,6-dihydroxybenzamide

Physicochemical Properties

Num. heavy atoms :	18
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 :	72.4
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 :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00674 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00148 mg/ml ; 0.0000048 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.0077 mg/ml ; 0.000025 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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