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Rivaroxaban

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Rivaroxaban
IUPAC Name: 5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
Molecular Formula: C19H18ClN3O5S
SMILES: C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl
Inchi: 1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
Inchi Key: KGFYHTZWPPHNLQ-AWEZNQCLSA-N
Cas No: 366789-02-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 9875401
Zinc: ZINC3964126
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 435.88
Mass (g/mol) 435.066
Molar Refractivity 114.09
Net Charge
HBD 1
HBA 5
Rt Bonds 6
Rings 4
TPSA 116.42
Hetero Atoms 10
Heavy Atoms 29
Aromatic Heavy Atoms 11
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 6.66X10-16
Vapor Density (Air =1)
Fraction Csp3 0.32
LogP 2.52
iLOGP 2.66
XLOGP3 2.49
WLOGP 1.76
MLOGP 1.41
ESOL Log S -4.00
ESOL Solubility (mg/ml) 0.044
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.58
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.73
Silicos-IT Solubility (mg/ml) 0.01
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) -7.19
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.957
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 1
Acute Oral Toxicity 2.705
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
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