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Dapsone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dapsone
IUPAC Name: 4-(4-aminophenyl)sulfonylaniline
Molecular Formula: C12H12N2O2S
SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N
Inchi: 1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2
Inchi Key: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Cas No: 80-08-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 2955
Zinc: ZINC6310
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 248.30
Mass (g/mol) 248.062
Molar Refractivity 67.19
Net Charge
HBD 2
HBA 2
Rt Bonds 2
Rings 2
TPSA 94.56
Hetero Atoms 5
Heavy Atoms 17
Aromatic Heavy Atoms 12
Melting Point (°C) 175.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1) 8.3
Fraction Csp3 0.00
LogP 1.684
iLOGP 1.28
XLOGP3 0.97
WLOGP 2.78
MLOGP 1.87
ESOL Log S -2.38
ESOL Solubility (mg/ml) 1.03
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.54
Ali Solubility (mg/ml) 0.71
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.13
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.13
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.048
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.562
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
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