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Bromadiolone

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: Bromadiolone
IUPAC Name: 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one
Molecular Formula: C30H23BrO4
SMILES: C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)C3=CC=C(C=C3)Br)O)C4=C(C5=CC=CC=C5OC4=O)O
Inchi: 1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2
Inchi Key: OWNRRUFOJXFKCU-UHFFFAOYSA-N
Cas No: 28772-56-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 3
Veber Violations 0
Egan Violations 1
Muegge Violations 1

Cross References

PubChem: 54680085
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 527.41
Mass (g/mol) 526.078
Molar Refractivity 142.36
Net Charge
HBD 2
HBA 4
Rt Bonds 6
Rings
TPSA 70.67
Hetero Atoms
Heavy Atoms 35
Aromatic Heavy Atoms 28
Melting Point (°C) 205
Boiling Point (°C@760.00mm Hg) 723.4
Vapor Pressure (mmHg@25.00 °C) 2.13
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP
iLOGP 4.21
XLOGP3 6.06
WLOGP 6.86
MLOGP 5.01
ESOL Log S -7.12
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -7.32
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -11.15
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Insoluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.21
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.23
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 5.311
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
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