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CAS 1597407-58-3 Cobimetinib Impurity 3 molecular structure lightbox
CAS RN: 1597407-58-3

Cobimetinib Impurity 3

  • Product code: SSC-067707
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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 1597407-58-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1597407-58-3 / [3-hydroxy-3-[1-(2-hydroxy-1-phenylethyl)piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone

Standard CAS: 1597407-58-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1597407-58-3
Multi CAS
No
Molecular Formula
C23H25F3N2O3
Molecular Weight
434.500000
Exact Mass
434.181727
SMILES
C1CCN(C(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)F)O)C(CO)C4=CC=CC=C4
InChI
InChI=1S/C23H25F3N2O3/c24-17-10-9-16(20(25)21(17)26)22(30)27-13-23(31,14-27)19-8-4-5-11-28(19)18(12-29)15-6-2-1-3-7-15/h1-3,6-7,9-10,18-19,29,31H,4-5,8,11-14H2
InChIKey
KAXYRJIPEGDXGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
107.78
TPSA
64.01

LogP / Solubility

WLOGP
2.88
MLOGP
2.56
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

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)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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