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Ethambutol Hydrochloride

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ethambutol Hydrochloride
IUPAC Name: (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;dihydrochloride
Molecular Formula: C10H26Cl2N2O2
SMILES: CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl
Inchi: 1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1
Inchi Key: AUAHHJJRFHRVPV-BZDVOYDHSA-N
Cas No: 1070-11-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 14051
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 277.23
Mass (g/mol) 276.137
Molar Refractivity 72.04
Net Charge
HBD 4
HBA 4
Rt Bonds 9
Rings
TPSA 64.52
Hetero Atoms
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 0.00
XLOGP3 1.52
WLOGP 1.31
MLOGP 0.75
ESOL Log S -1.92
ESOL Solubility (mg/ml) 3.31
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -2.48
Ali Solubility (mg/ml) 0.91
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.14
Silicos-IT Solubility (mg/ml) 2.01
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.195
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.363
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