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Ethambutol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ethambutol
IUPAC Name: (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol
Molecular Formula: C10H24N2O2
SMILES: CC[C@@H](CO)NCCN[C@@H](CC)CO
Inchi: 1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
Inchi Key: AEUTYOVWOVBAKS-UWVGGRQHSA-N
Cas No: 74-55-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 14052
Zinc: ZINC19364219
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.31
Mass (g/mol) 204.184
Molar Refractivity 58.11
Net Charge 1
HBD 4
HBA 4
Rt Bonds 9
Rings
TPSA 64.52
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 171.5-174.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.293
iLOGP 2.47
XLOGP3 -0.08
WLOGP -0.29
MLOGP 0.18
ESOL Log S -0.46
ESOL Solubility (mg/ml) 70.5
ESOL Solubility (mol/l) 0.345
ESOL Class: esol_class Very soluble
Ali Log S -0.82
Ali Solubility (mg/ml) 30.7
Ali Solubility (mol/l) 0.15
Ali Class Very soluble
Silicos-IT LogSw -2.14
Silicos-IT Solubility (mg/ml) 1.48
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) -7.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.287
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.159
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