Salicylamide

From www.fda.gov

2D Structure
CID	5147
IUPAC Name	2-hydroxybenzamide
InChI	InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
InChI Key	SKZKKFZAGNVIMN-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C(=C1)C(=O)N)O
Molecular Formula	C7H7NO2
Wikipedia	salicylamide

From Pubchem

Property Name	Property Value
Molecular Weight	137.138
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	136.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i M A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H g A Q C A A A D A S B m A A w B o B A A g C I A i F S E A C C A A A k I A A I i A E G D M g I J j a C l R O A c U B m 4 B E I m Y e Y y C C O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	63.3
Monoisotopic Mass	137.048
Exact Mass	137.048
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9382
Human Intestinal Absorption	HIA+	0.9877
Caco-2 Permeability	Caco2+	0.6048
P-glycoprotein Substrate	Non-substrate	0.8565
P-glycoprotein Inhibitor	Non-inhibitor	0.9817
P-glycoprotein Inhibitor	Non-inhibitor	0.9948
Renal Organic Cation Transporter	Non-inhibitor	0.9178
Distribution
Subcellular localization	Mitochondria	0.7377
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8207
CYP450 2D6 Substrate	Non-substrate	0.6203
CYP450 3A4 Substrate	Non-substrate	0.7067
CYP450 1A2 Inhibitor	Non-inhibitor	0.7061
CYP450 2C9 Inhibitor	Non-inhibitor	0.9520
CYP450 2D6 Inhibitor	Non-inhibitor	0.9043
CYP450 2C19 Inhibitor	Non-inhibitor	0.8779
CYP450 3A4 Inhibitor	Non-inhibitor	0.8828
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9144
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9867
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9468
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.8640
Fish Toxicity	Low FHMT	0.7862
Tetrahymena Pyriformis Toxicity	High TPT	0.8900
Honey Bee Toxicity	Low HBT	0.6306
Biodegradation	Ready biodegradable	0.7192
Acute Oral Toxicity	III	0.8030
Carcinogenicity (Three-class)	Non-required	0.6714

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8228	LogS
Caco-2 Permeability	1.3577	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1150	LD50, mol/kg
Fish Toxicity	2.1108	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1146	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	1-hydroxy-4-unsubstituted benzenoids
Intermediate Tree Nodes	Not available
Direct Parent	1-hydroxy-4-unsubstituted benzenoids
Alternative Parents	Organopnictogen compounds Carboximidic acids Benzene and substituted derivatives Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.