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CAS 787554-04-5 Nα-(2,4,6-Triisopropylbenzenesulfonyl)-O-(tert-butyldiphenylsilyl)-π-methyl-L-histidinol molecular structure lightbox
CAS RN: 787554-04-5

Nα-(2,4,6-Triisopropylbenzenesulfonyl)-O-(tert-butyldiphenylsilyl)-π-methyl-L-histidinol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 100mg Out of stock 8-10 business days Inquiry
  • Product code: ICTT2223
  • Purity/Analytical Methods: >98.0%(HPLC)(N)
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787554-04-5 / N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

Standard CAS: 787554-04-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
787554-04-5
Multi CAS
Yes
Molecular Formula
C38H53N3O3SSi
Molecular Weight
660.000000
Exact Mass
659.357690
InChI
InChI=1S/C38H53N3O3SSi/c1-27(2)30-21-35(28(3)4)37(36(22-30)29(5)6)45(42,43)40-31(23-32-24-39-26-41(32)10)25-44-46(38(7,8)9,33-17-13-11-14-18-33)34-19-15-12-16-20-34/h11-22,24,26-29,31,40H,23,25H2,1-10H3/t31-/m0/s1
InChIKey
WRQMRAGSDVXWEV-HKBQPEDESA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
23
Fraction Csp3
0.45
Rotatable bonds
13
H-bond acceptors
5
H-bond donors
1
Molar refractivity
193.3
TPSA
73.22

LogP / Solubility

WLOGP
7.26
MLOGP
6.44
XLogP3
7.26
Consensus LogP
6.99
Log S (ESOL)
-8.02
Class (ESOL)
Insoluble
Log S (Ali)
-10.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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