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CAS 226883-79-0 FUB-PB-22 3-carboxyindole metabolite molecular structure lightbox
CAS RN: 226883-79-0

FUB-PB-22 3-carboxyindole metabolite

  • Product code: SSC-110690
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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: 5g
  • 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 226883-79-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

226883-79-0 / 1-[(4-fluorophenyl)methyl]indole-3-carboxylic acid

Standard CAS: 226883-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
226883-79-0
Multi CAS
No
Molecular Formula
C16H12FNO2
Molecular Weight
269.270000
Exact Mass
269.085207
SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)C(=O)O
InChI
InChI=1S/C16H12FNO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,10H,9H2,(H,19,20)
InChIKey
MRLLPLNNVZERDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.4
TPSA
42.23

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.2
Consensus LogP
3.28
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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