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CAS 1202710-57-3 GSTO-IN-2 molecular structure lightbox
CAS RN: 1202710-57-3

GSTO-IN-2

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Batchno.20251104 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1202710-57-3
  • Purity/Analytical Methods: >99.0%
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1202710-57-3 / (2S)-2-amino-5-[[(2S)-3-carboxy-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

GSTO-IN-2 | GSTO-IN-2? | orb1709520

Standard CAS: 1202710-57-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1202710-57-3
Multi CAS
Yes
Molecular Formula
C33H52N2O9
Molecular Weight
620.800000
Exact Mass
620.367281
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C)C
InChI
InChI=1S/C33H52N2O9/c1-18(4-11-28(37)38)22-7-8-23-21-6-5-19-16-20(12-14-32(19,2)24(21)13-15-33(22,23)3)44-31(43)26(17-29(39)40)35-27(36)10-9-25(34)30(41)42/h18-26H,4-17,34H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,32+,33-/m1/s1
InChIKey
GEYBDXYFLCDBPT-RHGDXGROSA-N
Synonyms
GSTO-IN-2 GSTO-IN-2? orb1709520 SCHEMBL31203023 AKOS040733333

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.85
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
5
Molar refractivity
160.16
TPSA
193.32

LogP / Solubility

WLOGP
4.21
MLOGP
3.75
XLogP3
2.4
Consensus LogP
3.45
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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