OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

1-Aminopropan-2-ol

Odors

Receptor Interaction

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

General Information

Common Name: 1-Aminopropan-2-ol
IUPAC Name: 1-aminopropan-2-ol
Molecular Formula: C3H9NO
SMILES: CC(CN)O
Inchi: 1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
Inchi Key: HXKKHQJGJAFBHI-UHFFFAOYSA-N
Cas No: 78-96-6

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 4
Zinc: ZINC4658592
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 75.11
Mass (g/mol) 75.068
Molar Refractivity 20.40
Net Charge 1
HBD 2
HBA 2
Rt Bonds 1
Rings
TPSA 46.25
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 24.00 to 26.00
Boiling Point (°C@760.00mm Hg) 160.00 to 161.00
Vapor Pressure (mmHg@25.00 °C) 0.47
Vapor Density (Air =1) 2.6
Fraction Csp3 1.00
LogP -0.674
iLOGP 1.13
XLOGP3 -0.96
WLOGP -0.67
MLOGP -0.63
ESOL Log S 0.37
ESOL Solubility (mg/ml) 174
ESOL Solubility (mol/l) 2.32
ESOL Class: esol_class Highly soluble
Ali Log S 0.47
Ali Solubility (mg/ml) 224
Ali Solubility (mol/l) 2.98
Ali Class Highly soluble
Silicos-IT LogSw 0.34
Silicos-IT Solubility (mg/ml) 166
Silicos-IT Solubility (mol/l) 2.21
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.44
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.058
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.465
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