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Dichlorophen

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dichlorophen
IUPAC Name: 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
Molecular Formula: C13H10Cl2O2
SMILES: C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O
Inchi: 1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
Inchi Key: MDNWOSOZYLHTCG-UHFFFAOYSA-N
Cas No: 97-23-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 3037
Zinc: ZINC56435
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 269.12
Mass (g/mol) 268.006
Molar Refractivity 69.96
Net Charge -1
HBD 2
HBA 2
Rt Bonds 2
Rings 2
TPSA 40.46
Hetero Atoms 4
Heavy Atoms 17
Aromatic Heavy Atoms 12
Melting Point (°C) 177.50 
Boiling Point (°C@760.00mm Hg) 418.00 to 419.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.08
LogP 3.995
iLOGP 2.28
XLOGP3 4.26
WLOGP 4.00
MLOGP 3.74
ESOL Log S -4.58
ESOL Solubility (mg/ml) 0.007
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.82
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.40
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.075
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.644
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0