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9-Aminoacridine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 9-Aminoacridine
IUPAC Name: acridin-9-amine
Molecular Formula: C13H10N2
SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N
Inchi: 1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
Inchi Key: XJGFWWJLMVZSIG-UHFFFAOYSA-N
Cas No: 90-45-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 7019
Zinc: ZINC19014768
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.23
Mass (g/mol) 194.084
Molar Refractivity 63.65
Net Charge 1
HBD 1
HBA 1
Rt Bonds 0
Rings 3
TPSA 38.91
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 14
Melting Point (°C) 241
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.97
iLOGP 1.92
XLOGP3 2.74
WLOGP 2.98
MLOGP 2.40
ESOL Log S -3.46
ESOL Solubility (mg/ml) 0.067
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.21
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.02
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 1
PgP Substrate 1
Log Kp (cm/s) -5.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.762
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 1
Acute Oral Toxicity 1.501
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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 0
OCT2 inhibitor 1