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CAS 943586-12-7 15-{[(1S)-1-carboxy-4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl]carbamoyl}pentadecanoic acid molecular structure lightbox
CAS RN: 943586-12-7

15-{[(1S)-1-carboxy-4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl]carbamoyl}pentadecanoic acid

  • Product code: SSC-209077
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 943586-12-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

943586-12-7 / 16-[[(1S)-1-carboxy-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

Standard CAS: 943586-12-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
943586-12-7
Multi CAS
No
Molecular Formula
C25H40N2O9
Molecular Weight
512.600000
Exact Mass
512.273381
InChI
InChI=1S/C25H40N2O9/c28-20(13-11-9-7-5-3-1-2-4-6-8-10-12-14-23(31)32)26-19(25(34)35)15-18-24(33)36-27-21(29)16-17-22(27)30/h19H,1-18H2,(H,26,28)(H,31,32)(H,34,35)/t19-/m0/s1
InChIKey
VIODGMQNVVFBFM-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.76
Rotatable bonds
21
H-bond acceptors
7
H-bond donors
3
Molar refractivity
128.25
TPSA
167.38

LogP / Solubility

WLOGP
3.49
MLOGP
3.11
XLogP3
4
Consensus LogP
3.53
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
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)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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