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Morphine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Morphine
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
Molecular Formula: C17H19NO3
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O
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/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
Inchi Key: BQJCRHHNABKAKU-KBQPJGBKSA-N
Cas No: 57-27-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 5288826
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 225.16
Mass (g/mol) 285.136
Molar Refractivity 56.97
Net Charge
HBD
HBA 6
Rt Bonds 3
Rings 4
TPSA 100.86
Hetero Atoms
Heavy Atoms 16
Aromatic Heavy Atoms 5
Melting Point (°C) 255
Boiling Point (°C@760.00mm Hg) 190
Vapor Pressure (mmHg@25.00 °C) 1.8x10-10
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 0.8
iLOGP 1.45
XLOGP3 -0.05
WLOGP 0.59
MLOGP -0.23
ESOL Log S -1.24
ESOL Solubility (mg/ml) 13
ESOL Solubility (mol/l) 0.058
ESOL Class: esol_class Very soluble
Ali Log S -1.62
Ali Solubility (mg/ml) 5.43
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.89
Silicos-IT Solubility (mg/ml) 29.1
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.682
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.384
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 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