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Lumefantrine

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Lumefantrine
IUPAC Name: 2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
Molecular Formula: C30H32Cl3NO
SMILES: CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)/C(=C/C4=CC=C(C=C4)Cl)/C2=CC(=C1)Cl)O
Inchi: 1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-
Inchi Key: DYLGFOYVTXJFJP-MYYYXRDXSA-N
Cas No: 82186-77-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 1
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6437380
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 340.50
Mass (g/mol) 527.155
Molar Refractivity 100.84
Net Charge
HBD 1
HBA 4
Rt Bonds 17
Rings 4
TPSA 63.60
Hetero Atoms
Heavy Atoms 24
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 8.7
iLOGP 3.87
XLOGP3 5.69
WLOGP 5.65
MLOGP 4.01
ESOL Log S -4.41
ESOL Solubility (mg/ml) 0.013
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.79
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.08
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -4.34
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.265
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.886
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0