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CAS 887644-62-4 Fmoc-HomoCys(Mmt)-OH molecular structure lightbox
CAS RN: 887644-62-4

Fmoc-HomoCys(Mmt)-OH

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260205 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS887644-62-4
  • Purity/Analytical Methods: >99.0%
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887644-62-4 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methoxyphenyl)-diphenylmethyl]sulfanylbutanoic acid

Standard CAS: 887644-62-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
887644-62-4
Multi CAS
Yes
Molecular Formula
C39H35NO5S
Molecular Weight
629.800000
Exact Mass
629.223594
InChI
InChI=1S/C39H35NO5S/c1-44-30-22-20-29(21-23-30)39(27-12-4-2-5-13-27,28-14-6-3-7-15-28)46-25-24-36(37(41)42)40-38(43)45-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-36H,24-26H2,1H3,(H,40,43)(H,41,42)/t36-/m0/s1
InChIKey
PVIDVOXNTFAMDB-BHVANESWSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
30
Fraction Csp3
0.18
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
2
Molar refractivity
182.46
TPSA
84.86

LogP / Solubility

WLOGP
8.1
MLOGP
7.18
XLogP3
8.3
Consensus LogP
7.86
Log S (ESOL)
-8.54
Class (ESOL)
Insoluble
Log S (Ali)
-10.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.81

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
6

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