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CAS 132-37-6 PEONIN CHLORIDE(SH) molecular structure lightbox
CAS RN: 132-37-6

PEONIN CHLORIDE(SH)

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  • Product code: starshine_CAS132-37-6
  • Purity/Analytical Methods: >99.0%
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132-37-6 / (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

Standard CAS: 132-37-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
132-37-6
Multi CAS
No
Molecular Formula
C28H33ClO16
Molecular Weight
661.000000
Exact Mass
660.145713
SMILES
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-]
InChI
InChI=1S/C28H32O16.ClH/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27;/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32);1H/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-;/m1./s1
InChIKey
NLSMPWTZYGSAEU-CYUNEVMDSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
10
Molar refractivity
144.73
TPSA
259.75

LogP / Solubility

WLOGP
-4.84
MLOGP
-4.2
XLogP3
-4.84
Consensus LogP
-4.63
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.9
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.19

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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