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CAS 121080-63-5 SN-38 GLUCURONIDE molecular structure lightbox
CAS RN: 121080-63-5

SN-38 GLUCURONIDE

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  • Product code: starshine_CAS121080-63-5
  • Purity/Analytical Methods: >99.0%
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121080-63-5 / (2S,3S,4S,5R,6S)-6-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SN-38G | D3XLA2EX2N | SN 38G

Standard CAS: 121080-63-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121080-63-5
Multi CAS
Yes
Molecular Formula
C28H28N2O11
Molecular Weight
568.500000
Exact Mass
568.169310
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1
InChIKey
SSJQVDUAKDRWTA-CAYKMONMSA-N
Synonyms
SN-38G D3XLA2EX2N SN 38G (2S)-2-(2-((2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl)oxy-12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino(1,2-b)quinolin-7-yl)-2-hydroxy-butanoate (2S)-2-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-12-ethyl-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoate

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
5
Molar refractivity
138.85
TPSA
197.87

LogP / Solubility

WLOGP
-0.09
MLOGP
-0.03
XLogP3
-0.1
Consensus LogP
-0.07
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-6.25

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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