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CAS 1513857-77-6 Pemigatinib molecular structure lightbox
CAS RN: 1513857-77-6

Pemigatinib

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250524 1mg / 5mg / 10mg / 100mg / 250mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1513857-77-6
  • Purity/Analytical Methods: >99.0%
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1513857-77-6 / 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

Standard CAS: 1513857-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1513857-77-6
Multi CAS
No
Molecular Formula
C24H27F2N5O4
Molecular Weight
487.500000
Exact Mass
487.203111
SMILES
CCN1C2=C3C=C(NC3=NC=C2CN(C1=O)C4=C(C(=CC(=C4F)OC)OC)F)CN5CCOCC5
InChI
InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)
InChIKey
HCDMJFOHIXMBOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
15
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
126.25
TPSA
83.16

LogP / Solubility

WLOGP
3.66
MLOGP
3.25
XLogP3
1.8
Consensus LogP
2.9
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.58
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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