CAS RN: 1356837-87-0
BPLBGHOLXOTWMN-DHJOJNDJSA-N
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1356837-87-0
- Purity/Analytical Methods: >99.0%
1356837-87-0 / (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(2,3,4,5,6-pentadeuteriophenoxy)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Basic Information
CAS
1356837-87-0
Multi CAS
No
Molecular Formula
C16H18N2O5S
Molecular Weight
355.400000
Exact Mass
355.125027
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])OCC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)[2H])[2H]
InChI
InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1/i3D,4D,5D,6D,7D
InChIKey
BPLBGHOLXOTWMN-DHJOJNDJSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.6
TPSA
95.94
LogP / Solubility
WLOGP
0.7
MLOGP
0.63
XLogP3
2.1
Consensus LogP
1.14
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-4.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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