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DSSTox_CID_5186

Odors

Receptor Interaction

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

Odor Profile

Threshold: National Library of Medicine

General Information

Common Name: DSSTox_CID_5186
IUPAC Name: 1-(1-hydroxypropoxy)propan-1-ol
Molecular Formula: C6H14O3
SMILES: CCC(O)OC(CC)O
Inchi: 1S/C6H14O3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3
Inchi Key: QYSXYAURTRCDJU-UHFFFAOYSA-N
Cas No: 25265-71-8

Functional Group

Alcohols
Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 6537503
Zinc: ZINC13827790
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.17
Mass (g/mol) 134.094
Molar Refractivity 34.36
Net Charge
HBD 2
HBA 3
Rt Bonds 4
Rings
TPSA 49.69
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 230.00 to 231.00
Vapor Pressure (mmHg@25.00 °C) 0.0319
Vapor Density (Air =1) 4.6
Fraction Csp3 1.00
LogP 0.46
iLOGP 1.82
XLOGP3 0.82
WLOGP 0.46
MLOGP 0.54
ESOL Log S -0.92
ESOL Solubility (mg/ml) 16
ESOL Solubility (mol/l) 0.119
ESOL Class: esol_class Very soluble
Ali Log S -1.45
Ali Solubility (mg/ml) 4.81
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -0.12
Silicos-IT Solubility (mg/ml) 102
Silicos-IT Solubility (mol/l) 0.76
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.476
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.315
Carcinogenicity (Binary) 1
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