4-Hydroxymethyl-2-methyl-1,3-dioxolane

Chemical name	4-Hydroxymethyl-2-methyl-1,3-dioxolane
CAS number	3773-93-1
Flavouring type	substances
FL No.	06.090
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	95269
IUPAC Name	(2-methyl-1,3-dioxolan-4-yl)methanol
InChI	InChI=1S/C5H10O3/c1-4-7-3-5(2-6)8-4/h4-6H,2-3H2,1H3
InChI Key	ZCYJBTKNPHKPPN-UHFFFAOYSA-N
Canonical SMILES	CC1OCC(O1)CO
Molecular Formula	C5H10O3

From Pubchem

Property Name	Property Value
Molecular Weight	118.132
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	74.1
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 S A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C B S w g A M C C A A A B g 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 R E A A A A A A i Q A A B A A A H 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 A A A A A A A A A A A A = =
Topological Polar Surface Area	38.7
Monoisotopic Mass	118.063
Exact Mass	118.063
XLogP3	None
XLogP3-AA	-0.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9728
Human Intestinal Absorption	HIA+	0.9756
Caco-2 Permeability	Caco2-	0.5519
P-glycoprotein Substrate	Non-substrate	0.7394
P-glycoprotein Inhibitor	Non-inhibitor	0.8757
P-glycoprotein Inhibitor	Non-inhibitor	0.9532
Renal Organic Cation Transporter	Non-inhibitor	0.8193
Distribution
Subcellular localization	Mitochondria	0.6178
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8397
CYP450 2D6 Substrate	Non-substrate	0.8488
CYP450 3A4 Substrate	Non-substrate	0.7517
CYP450 1A2 Inhibitor	Non-inhibitor	0.8011
CYP450 2C9 Inhibitor	Non-inhibitor	0.9066
CYP450 2D6 Inhibitor	Non-inhibitor	0.9443
CYP450 2C19 Inhibitor	Non-inhibitor	0.8578
CYP450 3A4 Inhibitor	Non-inhibitor	0.9690
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9195
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9694
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9544
AMES Toxicity	AMES toxic	0.7081
Carcinogens	Non-carcinogens	0.8109
Fish Toxicity	Low FHMT	0.9602
Tetrahymena Pyriformis Toxicity	Low TPT	0.8909
Honey Bee Toxicity	High HBT	0.6702
Biodegradation	Ready biodegradable	0.7774
Acute Oral Toxicity	IV	0.4511
Carcinogenicity (Three-class)	Danger	0.4256

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.6790	LogS
Caco-2 Permeability	0.6986	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4285	LD50, mol/kg
Fish Toxicity	3.6669	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.9362	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Dioxolanes
Subclass	1,3-dioxolanes
Intermediate Tree Nodes	Not available
Direct Parent	1,3-dioxolanes
Alternative Parents	Acetals Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.