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CAS 150025-01-7 H-D-PEN(TRT)-OH molecular structure lightbox
CAS RN: 150025-01-7

H-D-PEN(TRT)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251215 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS150025-01-7
  • Purity/Analytical Methods: >99.0%
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150025-01-7 / (2S)-2-amino-3-methyl-3-tritylsulfanylbutanoic acid

Standard CAS: 150025-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150025-01-7
Multi CAS
No
Molecular Formula
C24H25NO2S
Molecular Weight
391.500000
Exact Mass
391.160600
SMILES
CC(C)([C@H](C(=O)O)N)SC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C24H25NO2S/c1-23(2,21(25)22(26)27)28-24(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,25H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKey
XSOLHQWRHYIXOC-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
116.49
TPSA
63.32

LogP / Solubility

WLOGP
4.9
MLOGP
4.34
XLogP3
2.6
Consensus LogP
3.95
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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