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Brilliant Green cation

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Brilliant Green cation
IUPAC Name: [4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Molecular Formula: C27H33N2+
SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3
Inchi: 1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1
Inchi Key: HXCILVUBKWANLN-UHFFFAOYSA-N
Cas No: 18198-35-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 12450
Zinc: ZINC4235575
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 385.56
Mass (g/mol) 385.264
Molar Refractivity 127.62
Net Charge
HBD
HBA 0
Rt Bonds 7
Rings 3
TPSA 6.25
Hetero Atoms 2
Heavy Atoms 29
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 5.954
iLOGP 1.41
XLOGP3 1.15
WLOGP 5.95
MLOGP 4.91
ESOL Log S -2.80
ESOL Solubility (mg/ml) 0.612
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -0.88
Ali Solubility (mg/ml) 51.3
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw -8.15
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.671
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.496
Carcinogenicity (Binary) 1
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 1