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(S)-Adrenaline

Odors

No information available

Receptor Interaction

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

General Information

Common Name: (S)-Adrenaline
IUPAC Name: 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
Molecular Formula: C9H13NO3
SMILES: CNC[C@H](C1=CC(=C(C=C1)O)O)O
Inchi: 1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
Inchi Key: UCTWMZQNUQWSLP-SECBINFHSA-N
Cas No: 150-05-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 247704
Zinc: ZINC39090
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 183.20
Mass (g/mol) 183.09
Molar Refractivity 49.03
Net Charge 1
HBD 4
HBA 4
Rt Bonds 3
Rings 1
TPSA 72.72
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 0.351
iLOGP 1.50
XLOGP3 -1.37
WLOGP 0.03
MLOGP 0.07
ESOL Log S -0.26
ESOL Solubility (mg/ml) 102
ESOL Solubility (mol/l) 0.554
ESOL Class: esol_class Very soluble
Ali Log S 0.34
Ali Solubility (mg/ml) 404
Ali Solubility (mol/l) 2.2
Ali Class Highly soluble
Silicos-IT LogSw -1.56
Silicos-IT Solubility (mg/ml) 4.99
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.39
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.434
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.784
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0