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CAS 1535-17-7 NSC 104272 molecular structure lightbox
CAS RN: 1535-17-7

NSC 104272

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260207 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1535-17-7
  • Purity/Analytical Methods: >99.0%
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1535-17-7 / 2-[2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride

Standard CAS: 1535-17-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1535-17-7
Multi CAS
No
Molecular Formula
C25H31Cl2F3N2O2S
Molecular Weight
551.500000
Exact Mass
550.143539
SMILES
C1CN(CCN1CC/C=C/2\C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCOCCO.Cl.Cl
InChI
InChI=1S/C25H29F3N2O2S.2ClH/c26-25(27,28)19-7-8-24-22(18-19)20(21-4-1-2-6-23(21)33-24)5-3-9-29-10-12-30(13-11-29)14-16-32-17-15-31;;/h1-2,4-8,18,31H,3,9-17H2;2*1H/b20-5+;;
InChIKey
AJLQNNHGRZKSBV-JTEAASRHSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
138.99
TPSA
35.94

LogP / Solubility

WLOGP
5.46
MLOGP
4.85
XLogP3
5.46
Consensus LogP
5.26
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-8.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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