CAS RN: 1311385-20-2
LY-2812223)
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1311385-20-2
- Purity/Analytical Methods: >99.0%
1311385-20-2 / (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Basic Information
CAS
1311385-20-2
Multi CAS
No
Molecular Formula
C10H12N4O4S
Molecular Weight
284.290000
Exact Mass
284.057926
SMILES
C1[C@H]([C@H]2[C@@H]([C@H]2[C@@]1(C(=O)O)N)C(=O)O)SC3=NC=NN3
InChI
InChI=1S/C10H12N4O4S/c11-10(8(17)18)1-3(19-9-12-2-13-14-9)4-5(6(4)10)7(15)16/h2-6H,1,11H2,(H,15,16)(H,17,18)(H,12,13,14)/t3-,4+,5+,6+,10+/m1/s1
InChIKey
YSOWRGMLMZQSBX-AVUIYAGVSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
63.3
TPSA
142.19
LogP / Solubility
WLOGP
-0.6
MLOGP
-0.52
XLogP3
-2.9
Consensus LogP
-1.34
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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