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CAS 1369665-02-0 Cobimetinib Fumarate molecular structure lightbox
CAS RN: 1369665-02-0

Cobimetinib Fumarate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260124 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1369665-02-0
  • Purity/Analytical Methods: >99.0%
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1369665-02-0 / (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone)

Standard CAS: 1369665-02-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1369665-02-0
Multi CAS
No
Molecular Formula
C46H46F6I2N6O8
Molecular Weight
1178.700000
Exact Mass
1178.137080
SMILES
C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17;5-3(6)1-2-4(7)8/h2*4-7,9,17,26-27,30H,1-3,8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*17-;/m00./s1
InChIKey
RESIMIUSNACMNW-BXRWSSRYSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
8
Molar refractivity
254.92
TPSA
203.8

LogP / Solubility

WLOGP
7.27
MLOGP
6.52
XLogP3
7.27
Consensus LogP
7.02
Log S (ESOL)
-11.33
Class (ESOL)
Insoluble
Log S (Ali)
-14.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.75

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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