N,3,4-Trihydroxybenzamide

Introduction

CAS No. :	69839-83-4	MDL No. :	MFCD01667810
Formula :	C7H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJMCKEPOKRERLN-UHFFFAOYSA-N
M.W :	169.13	Pubchem ID :	3045
Synonyms :	NSC-324360	Chemical Name :	N,3,4-Trihydroxybenzamide

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	39.41
TPSA :	89.79 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.17
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	6.97 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	2.32 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	36.4 mg/ml ; 0.215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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