Profluralin

Odors

No information available

Receptor Interaction

No receptors available

General Information

Common Name: Profluralin
IUPAC Name: N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
Molecular Formula: C14H16F3N3O4
SMILES: CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Inchi: 1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3
Inchi Key: ITVQAKZNYJEWKS-UHFFFAOYSA-N
Cas No: 26399-36-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 33500
Zinc: ZINC5315716
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 347.29
Mass (g/mol) 347.109
Molar Refractivity 85.22
Net Charge
HBD
HBA 7
Rt Bonds 8
Rings 2
TPSA 94.88
Hetero Atoms 10
Heavy Atoms 24
Aromatic Heavy Atoms 6
Melting Point (°C) 32.3
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 4.148
iLOGP 2.52
XLOGP3 5.19
WLOGP 5.24
MLOGP 1.96
ESOL Log S -4.92
ESOL Solubility (mg/ml) 0.004
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.93
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -3.54
Silicos-IT Solubility (mg/ml) 0.1
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.853
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 1
Acute Oral Toxicity 1.878
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0