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Nadolol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Nadolol
IUPAC Name: (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
Molecular Formula: C17H27NO4
SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O
Inchi: 1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
Inchi Key: VWPOSFSPZNDTMJ-UCWKZMIHSA-N
Cas No: 42200-33-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 39147
Zinc: ZINC3831165
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 309.40
Mass (g/mol) 309.194
Molar Refractivity 85.53
Net Charge 1
HBD 4
HBA 5
Rt Bonds 6
Rings 2
TPSA 81.95
Hetero Atoms 5
Heavy Atoms 22
Aromatic Heavy Atoms 6
Melting Point (°C) 124-136
Boiling Point (°C@760.00mm Hg) 526.44
Vapor Pressure (mmHg@25.00 °C) 9.9X10-11
Vapor Density (Air =1)
Fraction Csp3 0.65
LogP 0.635
iLOGP 2.59
XLOGP3 0.71
WLOGP 0.63
MLOGP 0.74
ESOL Log S -2.01
ESOL Solubility (mg/ml) 3.01
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.01
Ali Solubility (mg/ml) 3.03
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.17
Silicos-IT Solubility (mg/ml) 0.21
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.68
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.918
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.911
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0