CAS RN: 200350-73-8
BOC-D-CYS(NPYS)-OH
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS200350-73-8
- Purity/Analytical Methods: >99.0%
200350-73-8 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoic acid
Basic Information
CAS
200350-73-8
Multi CAS
No
Molecular Formula
C13H17N3O6S2
Molecular Weight
375.400000
Exact Mass
375.055878
SMILES
CC(C)(C)OC(=O)N[C@H](CSSC1=C(C=CC=N1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C13H17N3O6S2/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)/t8-/m1/s1
InChIKey
OVTLOLNDKQUMRH-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
90
TPSA
131.66
LogP / Solubility
WLOGP
2.71
MLOGP
2.4
XLogP3
1.9
Consensus LogP
2.34
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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