SALIGENIN

From www.fda.gov

2D Structure
CID	5146
IUPAC Name	2-(hydroxymethyl)phenol
InChI	InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
InChI Key	CQRYARSYNCAZFO-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C(=C1)CO)O
Molecular Formula	C7H8O2
Wikipedia	salicyl alcohol

From Pubchem

Property Name	Property Value
Molecular Weight	124.139
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	83.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 G g A A C A A A D A S g m A I w B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I N y K C E R K A c A A l w B E I m A e A w C A 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	40.5
Monoisotopic Mass	124.052
Exact Mass	124.052
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.7976
Human Intestinal Absorption	HIA+	0.9914
Caco-2 Permeability	Caco2+	0.7091
P-glycoprotein Substrate	Non-substrate	0.7610
P-glycoprotein Inhibitor	Non-inhibitor	0.9374
P-glycoprotein Inhibitor	Non-inhibitor	0.9364
Renal Organic Cation Transporter	Non-inhibitor	0.8348
Distribution
Subcellular localization	Mitochondria	0.7925
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8183
CYP450 2D6 Substrate	Non-substrate	0.8675
CYP450 3A4 Substrate	Non-substrate	0.7586
CYP450 1A2 Inhibitor	Inhibitor	0.5458
CYP450 2C9 Inhibitor	Non-inhibitor	0.9032
CYP450 2D6 Inhibitor	Non-inhibitor	0.9496
CYP450 2C19 Inhibitor	Non-inhibitor	0.6219
CYP450 3A4 Inhibitor	Non-inhibitor	0.8989
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6132
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8508
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9295
AMES Toxicity	Non AMES toxic	0.7624
Carcinogens	Non-carcinogens	0.8456
Fish Toxicity	Low FHMT	0.7394
Tetrahymena Pyriformis Toxicity	Low TPT	0.8365
Honey Bee Toxicity	High HBT	0.7278
Biodegradation	Ready biodegradable	0.9097
Acute Oral Toxicity	II	0.6063
Carcinogenicity (Three-class)	Non-required	0.7656

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.2275	LogS
Caco-2 Permeability	1.3350	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2035	LD50, mol/kg
Fish Toxicity	1.5310	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.8247	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzyl alcohols
Intermediate Tree Nodes	Not available
Direct Parent	Benzyl alcohols
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids Primary alcohols 1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyl alcohol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.