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Morphine sulfate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Morphine sulfate
IUPAC Name: (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulfuric acid
Molecular Formula: C34H40N2O10S
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.OS(=O)(=O)O
Inchi: 1S/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;/m00./s1
Inchi Key: USAHOPJHPJHUNS-IFCNUISUSA-N
Cas No: 64-31-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 3
Veber Violations 1
Egan Violations 1
Muegge Violations 5

Cross References

PubChem: 16051935
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 668.75
Mass (g/mol) 668.24
Molar Refractivity 178.76
Net Charge
HBD 6
HBA 12
Rt Bonds 0
Rings
TPSA 188.84
Hetero Atoms
Heavy Atoms 47
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.53
LogP
iLOGP 2.82
XLOGP3 -1.35
WLOGP 2.06
MLOGP 1.05
ESOL Log S -3.32
ESOL Solubility (mg/ml) 0.317
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -2.12
Ali Solubility (mg/ml) 5.12
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.07
Silicos-IT Solubility (mg/ml) 5.73
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -11.34
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.74
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.632
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0