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Caffeine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Caffeine
IUPAC Name: 1,3,7-trimethylpurine-2,6-dione
Molecular Formula: C8H10N4O2
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Inchi: 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
Inchi Key: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Cas No: 58-08-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 2519
Zinc: ZINC1084
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.19
Mass (g/mol) 194.08
Molar Refractivity 52.04
Net Charge
HBD
HBA 3
Rt Bonds 0
Rings 2
TPSA 61.82
Hetero Atoms 6
Heavy Atoms 14
Aromatic Heavy Atoms 9
Melting Point (°C) 235.00 to 237.50
Boiling Point (°C@760.00mm Hg) 416.79
Vapor Pressure (mmHg@25.00 °C) 15
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP -1.029
iLOGP 1.79
XLOGP3 -0.07
WLOGP -1.03
MLOGP 0.22
ESOL Log S -1.48
ESOL Solubility (mg/ml) 6.5
ESOL Solubility (mol/l) 0.034
ESOL Class: esol_class Very soluble
Ali Log S -0.78
Ali Solubility (mg/ml) 32.5
Ali Solubility (mol/l) 0.17
Ali Class Very soluble
Silicos-IT LogSw -0.67
Silicos-IT Solubility (mg/ml) 41.5
Silicos-IT Solubility (mol/l) 0.21
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.53
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.492
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.138
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
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