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Sinequan

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sinequan
IUPAC Name: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
Molecular Formula: C19H21NO
SMILES: CN(C)CC/C=C/1C2=CC=CC=C2COC3=CC=CC=C31
Inchi: 1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
Inchi Key: ODQWQRRAPPTVAG-GZTJUZNOSA-N
Cas No: 1668-19-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 667477
Zinc: ZINC1148
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.18
Mass (g/mol) 279.162
Molar Refractivity 37.21
Net Charge 1
HBD 2
HBA 1
Rt Bonds 0
Rings 3
TPSA 80.74
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 154-157 @ 0.03 mmHg
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 3.962
iLOGP 1.12
XLOGP3 -0.17
WLOGP 0.74
MLOGP -0.35
ESOL Log S -1.11
ESOL Solubility (mg/ml) 11.1
ESOL Solubility (mol/l) 0.078
ESOL Class: esol_class Very soluble
Ali Log S -1.07
Ali Solubility (mg/ml) 12.1
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -2.03
Silicos-IT Solubility (mg/ml) 1.32
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.963
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.025
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
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