CAS RN: 166038-00-2
S-4-bromobenzylglutathione cyclopentyl diester
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS166038-00-2
- Purity/Analytical Methods: >99.0%
166038-00-2 / cyclopentyl (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)methylsulfanyl]-1-[(2-cyclopentyloxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
Basic Information
CAS
166038-00-2
Multi CAS
No
Molecular Formula
C27H38BrN3O6S
Molecular Weight
612.600000
Exact Mass
611.166470
SMILES
C1CCC(C1)OC(=O)CNC(=O)[C@H](CSCC2=CC=C(C=C2)Br)NC(=O)CC[C@@H](C(=O)OC3CCCC3)N
InChI
InChI=1S/C27H38BrN3O6S/c28-19-11-9-18(10-12-19)16-38-17-23(26(34)30-15-25(33)36-20-5-1-2-6-20)31-24(32)14-13-22(29)27(35)37-21-7-3-4-8-21/h9-12,20-23H,1-8,13-17,29H2,(H,30,34)(H,31,32)/t22-,23-/m0/s1
InChIKey
QIFSPGPRHFNZNN-GOTSBHOMSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
14
H-bond acceptors
8
H-bond donors
3
Molar refractivity
149.15
TPSA
136.82
LogP / Solubility
WLOGP
3.36
MLOGP
3.01
XLogP3
3.5
Consensus LogP
3.29
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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