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CAS 1346747-38-3 Fingolimod-d4 molecular structure lightbox
CAS RN: 1346747-38-3

Fingolimod-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260313 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1346747-38-3
  • Purity/Analytical Methods: >99.0%
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1346747-38-3 / 2-amino-1,1,3,3-tetradeuterio-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

Standard CAS: 1346747-38-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346747-38-3
Multi CAS
No
Molecular Formula
C19H33NO2
Molecular Weight
311.500000
Exact Mass
311.276236
SMILES
[2H]C([2H])(C(CCC1=CC=C(C=C1)CCCCCCCC)(C([2H])([2H])O)N)O
InChI
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/i15D2,16D2
InChIKey
KKGQTZUTZRNORY-ONNKGWAKSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
3
Molar refractivity
92.93
TPSA
66.48

LogP / Solubility

WLOGP
3.2
MLOGP
2.83
XLogP3
4.2
Consensus LogP
3.41
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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