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Diamidafos

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: Diamidafos
IUPAC Name: N-[methylamino(phenoxy)phosphoryl]methanamine
Molecular Formula: C8H13N2O2P
SMILES: CNP(=O)(NC)OC1=CC=CC=C1
Inchi: 1S/C8H13N2O2P/c1-9-13(11,10-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,9,10,11)
Inchi Key: ZKIBFASDNPOJFP-UHFFFAOYSA-N
Cas No: 1754-58-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 15643
Zinc: ZINC2039271
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 200.17
Mass (g/mol) 200.071
Molar Refractivity 52.01
Net Charge
HBD 2
HBA 4
Rt Bonds 4
Rings 1
TPSA 60.17
Hetero Atoms 5
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 101-103
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.612
iLOGP 1.63
XLOGP3 0.77
WLOGP 1.61
MLOGP 1.01
ESOL Log S -1.64
ESOL Solubility (mg/ml) 4.55
ESOL Solubility (mol/l) 0.023
ESOL Class: esol_class Very soluble
Ali Log S -1.61
Ali Solubility (mg/ml) 4.87
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -3.04
Silicos-IT Solubility (mg/ml) 0.18
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.658
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.998
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