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Dibutyl phosphate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dibutyl phosphate
IUPAC Name: dibutyl hydrogen phosphate
Molecular Formula: C8H19O4P
SMILES: CCCCOP(=O)(O)OCCCC
Inchi: 1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)
Inchi Key: JYFHYPJRHGVZDY-UHFFFAOYSA-N
Cas No: 107-66-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 7881
Zinc: ZINC1577196
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 210.21
Mass (g/mol) 210.102
Molar Refractivity 52.57
Net Charge -1
HBD 1
HBA 4
Rt Bonds 8
Rings
TPSA 65.57
Hetero Atoms 5
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) -13
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.72
iLOGP 2.30
XLOGP3 2.77
WLOGP 2.72
MLOGP 1.04
ESOL Log S -2.36
ESOL Solubility (mg/ml) 0.917
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -3.80
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.01
Silicos-IT Solubility (mg/ml) 2.04
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.62
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.16
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.459
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