General Information

Chemical name3,3,5-Trimethylcyclohexan-1-one
CAS number873-94-9
Flavouring typesubstances
FL No.07.203
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID13398
IUPAC Name3,3,5-trimethylcyclohexan-1-one
InChIInChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
InChI KeyPOSWICCRDBKBMH-UHFFFAOYSA-N
Canonical SMILESCC1CC(=O)CC(C1)(C)C
Molecular FormulaC9H16O
Wikipedia3,3,5-trimethylcyclohexanone

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight140.226
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Complexity147.0
CACTVS Substructure Key Fingerprint A A A D c e B w I 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 A A A A A G g A A A A A A D w S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I i E A P A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A = =
Topological Polar Surface Area17.1
Monoisotopic Mass140.12
Exact Mass140.12
XLogP3None
XLogP3-AA2.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count10
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9772
Human Intestinal AbsorptionHIA+0.9967
Caco-2 PermeabilityCaco2+0.7981
P-glycoprotein SubstrateNon-substrate0.7131
P-glycoprotein InhibitorNon-inhibitor0.7457
Non-inhibitor0.9357
Renal Organic Cation TransporterNon-inhibitor0.8794
Distribution
Subcellular localizationMitochondria0.6733
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8335
CYP450 2D6 SubstrateNon-substrate0.8428
CYP450 3A4 SubstrateSubstrate0.5484
CYP450 1A2 InhibitorNon-inhibitor0.8686
CYP450 2C9 InhibitorNon-inhibitor0.8435
CYP450 2D6 InhibitorNon-inhibitor0.9461
CYP450 2C19 InhibitorNon-inhibitor0.9301
CYP450 3A4 InhibitorNon-inhibitor0.9439
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9695
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9646
Non-inhibitor0.9004
AMES ToxicityNon AMES toxic0.9287
CarcinogensNon-carcinogens0.6597
Fish ToxicityLow FHMT0.5931
Tetrahymena Pyriformis ToxicityLow TPT0.6983
Honey Bee ToxicityHigh HBT0.8124
BiodegradationNot ready biodegradable0.8084
Acute Oral ToxicityIII0.6964
Carcinogenicity (Three-class)Non-required0.5526

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.5893LogS
Caco-2 Permeability1.7670LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0100LD50, mol/kg
Fish Toxicity2.9203pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4185pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree NodesKetones
Direct ParentCyclic ketones
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsCyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

From ClassyFire