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Trimethoprim

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Trimethoprim
IUPAC Name: 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
Molecular Formula: C14H18N4O3
SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
Inchi: 1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
Inchi Key: IEDVJHCEMCRBQM-UHFFFAOYSA-N
Cas No: 738-70-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 5578
Zinc: ZINC6627681
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 290.32
Mass (g/mol) 290.138
Molar Refractivity 79.77
Net Charge
HBD 2
HBA 5
Rt Bonds 5
Rings 2
TPSA 105.51
Hetero Atoms 7
Heavy Atoms 21
Aromatic Heavy Atoms 12
Melting Point (°C) 199-203
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 1.258
iLOGP 2.21
XLOGP3 0.91
WLOGP 1.27
MLOGP 0.00
ESOL Log S -2.31
ESOL Solubility (mg/ml) 1.43
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.71
Ali Solubility (mg/ml) 0.56
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.23
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 1
Log Kp (cm/s) -7.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.45
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.989
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0