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CAS 15770-19-1 xanthobilirubic acid molecular structure lightbox
CAS RN: 15770-19-1

xanthobilirubic acid

  • Product code: SSC-066521
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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: 0.25g
  • 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 15770-19-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

15770-19-1 / 3-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

Standard CAS: 15770-19-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15770-19-1
Multi CAS
No
Molecular Formula
C17H22N2O3
Molecular Weight
302.370000
Exact Mass
302.163043
SMILES
CCC\1=C(C(=O)N/C1=C\C2=C(C(=C(N2)C)CCC(=O)O)C)C
InChI
InChI=1S/C17H22N2O3/c1-5-12-10(3)17(22)19-15(12)8-14-9(2)13(11(4)18-14)6-7-16(20)21/h8,18H,5-7H2,1-4H3,(H,19,22)(H,20,21)/b15-8-
InChIKey
NDNYWGGIUJBYPM-NVNXTCNLSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
3
Molar refractivity
85.33
TPSA
82.19

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
1.8
Consensus LogP
2.39
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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