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Glyphosate

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Glyphosate
IUPAC Name: 2-(phosphonomethylamino)acetic acid
Molecular Formula: C3H8NO5P
SMILES: C(C(=O)O)NCP(=O)(O)O
Inchi: 1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
Inchi Key: XDDAORKBJWWYJS-UHFFFAOYSA-N
Cas No: 1071-83-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 3496
Zinc: ZINC3872713
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 169.07
Mass (g/mol) 169.014
Molar Refractivity 32.10
Net Charge -2
HBD 4
HBA 6
Rt Bonds 4
Rings
TPSA 116.67
Hetero Atoms 7
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 189.5
Boiling Point (°C@760.00mm Hg) 465.8
Vapor Pressure (mmHg@25.00 °C) 9.8
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP -1.204
iLOGP -0.58
XLOGP3 -3.40
WLOGP -1.20
MLOGP -4.45
ESOL Log S 1.52
ESOL Solubility (mg/ml) 5570
ESOL Solubility (mol/l) 32.9
ESOL Class: esol_class Highly soluble
Ali Log S 1.53
Ali Solubility (mg/ml) 5690
Ali Solubility (mol/l) 33.6
Ali Class Highly soluble
Silicos-IT LogSw 1.02
Silicos-IT Solubility (mg/ml) 1780
Silicos-IT Solubility (mol/l) 10.5
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.75
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.308
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.773
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