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Tert-Butanol

Odors

Receptor Interaction

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

Odor Profile

Threshold: 219 mg/cu m (odor low) 219 mg/cu m (odor high)

General Information

Common Name: Tert-Butanol
IUPAC Name: 2-methylpropan-2-ol
Molecular Formula: C4H10O
SMILES: CC(C)(C)O
Inchi: 1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
Inchi Key: DKGAVHZHDRPRBM-UHFFFAOYSA-N
Cas No: 75-65-0

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 6386
Zinc: ZINC1680021
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 74.12
Mass (g/mol) 74.073
Molar Refractivity 22.54
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 25.4
Boiling Point (°C@760.00mm Hg) 82.4
Vapor Pressure (mmHg@25.00 °C) 40.7
Vapor Density (Air =1) 2.5
Fraction Csp3 1.00
LogP 0.777
iLOGP 1.58
XLOGP3 0.53
WLOGP 0.78
MLOGP 0.75
ESOL Log S -0.63
ESOL Solubility (mg/ml) 17.2
ESOL Solubility (mol/l) 0.233
ESOL Class: esol_class Very soluble
Ali Log S -0.53
Ali Solubility (mg/ml) 22.1
Ali Solubility (mol/l) 0.3
Ali Class Very soluble
Silicos-IT LogSw -0.38
Silicos-IT Solubility (mg/ml) 30.8
Silicos-IT Solubility (mol/l) 0.42
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.38
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.909
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.177
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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