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CAS 123313-59-7 Ajugamacrin molecular structure lightbox
CAS RN: 123313-59-7

Ajugamacrin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS123313-59-7
  • Purity/Analytical Methods: >99.0%
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123313-59-7 / [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate

Standard CAS: 123313-59-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123313-59-7
Multi CAS
No
Molecular Formula
C31H44O11
Molecular Weight
592.700000
Exact Mass
592.288362
SMILES
CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@]23CO3)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4
InChI
InChI=1S/C31H44O11/c1-8-17(2)28(36)42-24(22-12-26(35)37-14-22)13-29(7)18(3)11-25(41-21(6)34)31(16-38-19(4)32)27(29)23(40-20(5)33)9-10-30(31)15-39-30/h12,17-18,23-25,27H,8-11,13-16H2,1-7H3
InChIKey
JPFTWOXTEMZXOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.77
Rotatable bonds
10
H-bond acceptors
11
Molar refractivity
146.46
TPSA
144.03

LogP / Solubility

WLOGP
3.46
MLOGP
3.09
XLogP3
3
Consensus LogP
3.18
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.88

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

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