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CAS 1346604-90-7 FTY720-d4 Hydrochloride molecular structure lightbox
CAS RN: 1346604-90-7

FTY720-d4 Hydrochloride

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Batchno.20260326 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1346604-90-7
  • Purity/Analytical Methods: >99.0%
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1346604-90-7 / 2-amino-1,1,3,3-tetradeuterio-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrochloride

Standard CAS: 1346604-90-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346604-90-7
Multi CAS
No
Molecular Formula
C19H34ClNO2
Molecular Weight
348.000000
Exact Mass
347.252914
SMILES
[2H]C([2H])(C(CCC1=CC=C(C=C1)CCCCCCCC)(C([2H])([2H])O)N)O.Cl
InChI
InChI=1S/C19H33NO2.ClH/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;1H/i15D2,16D2;
InChIKey
SWZTYAVBMYWFGS-JWIOGAFXSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
3
Molar refractivity
100.18
TPSA
66.48

LogP / Solubility

WLOGP
3.63
MLOGP
3.21
XLogP3
3.63
Consensus LogP
3.49
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble

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)
-2.24

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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