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CAS 356068-94-5 Toceranib molecular structure lightbox
CAS RN: 356068-94-5

Toceranib

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260201 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS356068-94-5
  • Purity/Analytical Methods: >99.0%
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356068-94-5 / 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

Standard CAS: 356068-94-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
356068-94-5
Multi CAS
Yes
Molecular Formula
C22FH25N4O2
Molecular Weight
396.500000
Exact Mass
396.196154
InChI
InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-
InChIKey
SRSGVKWWVXWSJT-ATVHPVEESA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
111.17
TPSA
77.23

LogP / Solubility

WLOGP
3.09
MLOGP
2.74
XLogP3
2.4
Consensus LogP
2.74
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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)
-2.95

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
3

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