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CAS 130-86-9 Protopine molecular structure lightbox
CAS RN: 130-86-9

Protopine

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  • Product code: ICTP2611
  • Purity/Analytical Methods: >98.0%(GC)
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130-86-9 / 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

Standard CAS: 130-86-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
130-86-9
Multi CAS
No
Molecular Formula
C20H19NO5
Molecular Weight
353.400000
Exact Mass
353.126323
SMILES
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
InChI
InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
InChIKey
GPTFURBXHJWNHR-UHFFFAOYSA-N

Physical Properties

Melting Point
208 °C
Density
1.399 (calc)
Physical Description
Solid
Appearance
Monoclinic prisms from alcohol + chloroform
State
Solid
Storage Conditions
Keep container tightly closed in a dry and well-ventilated place. Storage class (TRGS 510): Non-combustible, acute toxic Cat.3 / toxic hazardous materials or hazardous materials causing chronic effects.

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.35
H-bond acceptors
6
Molar refractivity
93.2
TPSA
57.23

LogP / Solubility

WLOGP
2.56
MLOGP
2.27
XLogP3
2.8
Consensus LogP
2.54
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (28.6%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (71.4%): Harmful if swallowed [Warning Acute toxicity, oral] H301: Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 P264, P270, P301+P316, P321, P330, P405, and P501

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