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Vitamin K

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Vitamin K
IUPAC Name: 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
Molecular Formula: C31H46O2
SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(C)/CCCC(C)CCCC(C)CCCC(C)C
Inchi: 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 Key: MBWXNTAXLNYFJB-LKUDQCMESA-N
Cas No: 12001-79-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 5280483
Zinc: ZINC3831329
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 464.38
Mass (g/mol) 450.35
Molar Refractivity 110.16
Net Charge
HBD 8
HBA 12
Rt Bonds 4
Rings 2
TPSA 210.51
Hetero Atoms 2
Heavy Atoms 33
Aromatic Heavy Atoms 16
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 546.00 to 547.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 9.158
iLOGP 0.94
XLOGP3 0.36
WLOGP -0.54
MLOGP -2.59
ESOL Log S -3.04
ESOL Solubility (mg/ml) 0.423
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.35
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.51
Silicos-IT Solubility (mg/ml) 14.3
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.88
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.159
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.864
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0