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Hydromorphone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Hydromorphone
IUPAC Name: (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular Formula: C17H19NO3
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4
Inchi: 1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1
Inchi Key: WVLOADHCBXTIJK-YNHQPCIGSA-N
Cas No: 466-99-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 6

Cross References

PubChem: 5284570
Zinc: ZINC402954
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 1297.12
Mass (g/mol) 285.136
Molar Refractivity 259.07
Net Charge 1
HBD 24
HBA 40
Rt Bonds 8
Rings 5
TPSA 633.20
Hetero Atoms 4
Heavy Atoms 88
Aromatic Heavy Atoms 0
Melting Point (°C) 266-267
Boiling Point (°C@760.00mm Hg) Decomposes at 305ºC
Vapor Pressure (mmHg@25.00 °C) 1.95X10-9
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.63
iLOGP 0.78
XLOGP3 -17.16
WLOGP -17.41
MLOGP -15.12
ESOL Log S 3.46
ESOL Solubility (mg/ml) 3710000
ESOL Solubility (mol/l) 2860
ESOL Class: esol_class Highly soluble
Ali Log S 4.96
Ali Solubility (mg/ml) 118000000
Ali Solubility (mol/l) 90900
Ali Class Highly soluble
Silicos-IT LogSw 14.47
Silicos-IT Solubility (mg/ml) 3.8E+17
Silicos-IT Solubility (mol/l) 2.93E+14
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -26.40
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.462
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.857
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0