VITAMIN K

General Information

MaintermVITAMIN K
Doc TypeASP
CAS Reg.No.(or other ID)12001-79-5
Regnum 101.9
107.100

From www.fda.gov

Computed Descriptors

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2D Structure
CID5280483
IUPAC Name2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
InChIInChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
InChI KeyMBWXNTAXLNYFJB-LKUDQCMESA-N
Canonical SMILESCC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Molecular FormulaC31H46O2

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight450.707
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count14
Complexity696.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 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 Q A A A A A A A A A C B A A A A G g A A A A A A D Q S A m A A y A I A A A A C I A q B S A A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c J i M C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area34.1
Monoisotopic Mass450.35
Exact Mass450.35
XLogP3None
XLogP3-AA10.9
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count33
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8941
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7993
P-glycoprotein SubstrateSubstrate0.6643
P-glycoprotein InhibitorInhibitor0.8581
Inhibitor0.9503
Renal Organic Cation TransporterNon-inhibitor0.7232
Distribution
Subcellular localizationMitochondria0.7617
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7852
CYP450 2D6 SubstrateNon-substrate0.8270
CYP450 3A4 SubstrateSubstrate0.6854
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorInhibitor0.8949
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorInhibitor0.8994
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7542
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5675
Inhibitor0.5000
AMES ToxicityNon AMES toxic0.8945
CarcinogensNon-carcinogens0.9183
Fish ToxicityHigh FHMT0.9977
Tetrahymena Pyriformis ToxicityHigh TPT0.9987
Honey Bee ToxicityHigh HBT0.7758
BiodegradationNot ready biodegradable0.9051
Acute Oral ToxicityIV0.6192
Carcinogenicity (Three-class)Non-required0.6185

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-5.1702LogS
Caco-2 Permeability1.8116LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.1603LD50, mol/kg
Fish Toxicity-0.9294pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.6894pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassQuinone and hydroquinone lipids
Intermediate Tree NodesNot available
Direct ParentVitamin K compounds
Alternative Parents
Molecular FrameworkAromatic homopolycyclic compounds
SubstituentsDiterpenoid - Naphthoquinone - Naphthalene - Aryl ketone - Quinone - Benzenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.

From ClassyFire