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CAS 1313874-96-2 Afatinib-d6 molecular structure lightbox
CAS RN: 1313874-96-2

Afatinib-d6

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260309 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1313874-96-2
  • Purity/Analytical Methods: >99.0%
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1313874-96-2 / (E)-4-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide

Standard CAS: 1313874-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313874-96-2
Multi CAS
No
Molecular Formula
C24H25ClFN5O3
Molecular Weight
492.000000
Exact Mass
491.200656
SMILES
[2H]C([2H])([2H])N(C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4)C([2H])([2H])[2H]
InChI
InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1/i1D3,2D3
InChIKey
ULXXDDBFHOBEHA-VCXSEIMGSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
130.41
TPSA
88.61

LogP / Solubility

WLOGP
4.39
MLOGP
3.9
XLogP3
3.6
Consensus LogP
3.96
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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