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CAS 956274-94-5 mavatrep molecular structure lightbox
CAS RN: 956274-94-5

mavatrep

  • Product code: SSC-211137
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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: 0.1g
  • 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 956274-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

956274-94-5 / 2-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

Standard CAS: 956274-94-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
956274-94-5
Multi CAS
Yes
Molecular Formula
C25F3H21N2O
Molecular Weight
422.400000
Exact Mass
422.160598
InChI
InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+
InChIKey
ORDHXXHTBUZRCN-NTEUORMPSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.16
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
117.15
TPSA
48.91

LogP / Solubility

WLOGP
6.65
MLOGP
5.88
XLogP3
6
Consensus LogP
6.18
Log S (ESOL)
-6.88
Class (ESOL)
Insoluble
Log S (Ali)
-7.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.58

Drug-likeness / Medicinal Chemistry

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

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