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CAS 1078166-57-0 PF 04418948 molecular structure lightbox
CAS RN: 1078166-57-0

PF 04418948

  • Product code: SSC-009190
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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: ≥97%
  • 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 1078166-57-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry

1078166-57-0 / 1-(4-fluorobenzoyl)-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxylic acid

PF-04418948 | I7Z38E70VF | 1-(4-Fluorobenzoyl)-3-(((6-methoxynaphthalen-2-yl)oxy)methyl)azetidine-3-carboxylic acid

Standard CAS: 1078166-57-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1078166-57-0
Multi CAS
No
Molecular Formula
C23H20FNO5
Molecular Weight
409.400000
Exact Mass
409.132551
SMILES
COC1=CC2=C(C=C1)C=C(C=C2)OCC3(CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)O
InChI
InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)
InChIKey
LWJGMYMNSNVCEM-UHFFFAOYSA-N
Synonyms
PF-04418948 I7Z38E70VF 1-(4-Fluorobenzoyl)-3-(((6-methoxynaphthalen-2-yl)oxy)methyl)azetidine-3-carboxylic acid 1-(4-fluorobenzoyl)-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxylic acid DTXSID80148292

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
108.37
TPSA
76.07

LogP / Solubility

WLOGP
3.59
MLOGP
3.19
XLogP3
3.5
Consensus LogP
3.43
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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