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CAS 1597407-59-4 Cobimetinib intermediate7 molecular structure lightbox
CAS RN: 1597407-59-4

Cobimetinib intermediate7

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Batchno.20260308 250mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1597407-59-4
  • Purity/Analytical Methods: >99.0%
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1597407-59-4 / [3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]-(2,3,4-trifluorophenyl)methanone

Standard CAS: 1597407-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1597407-59-4
Multi CAS
No
Molecular Formula
C15H17F3N2O2
Molecular Weight
314.300000
Exact Mass
314.124212
SMILES
C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)F)O
InChI
InChI=1S/C15H17F3N2O2/c16-10-5-4-9(12(17)13(10)18)14(21)20-7-15(22,8-20)11-3-1-2-6-19-11/h4-5,11,19,22H,1-3,6-8H2/t11-/m0/s1
InChIKey
VEAULQKXCJCPRU-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.81
TPSA
52.57

LogP / Solubility

WLOGP
1.43
MLOGP
1.27
XLogP3
1.1
Consensus LogP
1.27
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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