CAS RN: 1309362-77-3
Cerberic acid B
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1309362-77-3
- Purity/Analytical Methods: >99.0%
1309362-77-3 / 3-[(2R)-2-carboxy-2-hydroxyethyl]benzoic acid
Basic Information
CAS
1309362-77-3
Multi CAS
No
Molecular Formula
C10H10O5
Molecular Weight
210.180000
Exact Mass
210.052823
SMILES
C1=CC(=CC(=C1)C(=O)O)C[C@H](C(=O)O)O
InChI
InChI=1S/C10H10O5/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8,11H,5H2,(H,12,13)(H,14,15)
InChIKey
QOJNCZPYJHQQOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
50.75
TPSA
94.83
LogP / Solubility
WLOGP
0.37
MLOGP
0.33
XLogP3
0.7
Consensus LogP
0.47
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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