CAS RN: 183075-03-8
3,4-O-Isopropylidene shikimic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS183075-03-8
- Purity/Analytical Methods: >99.0%
183075-03-8 / 7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
Basic Information
CAS
183075-03-8
Multi CAS
No
Molecular Formula
C10H14O5
Molecular Weight
214.210000
Exact Mass
214.084124
SMILES
CC1(OC2C=C(CC(C2O1)O)C(=O)O)C
InChI
InChI=1S/C10H14O5/c1-10(2)14-7-4-5(9(12)13)3-6(11)8(7)15-10/h4,6-8,11H,3H2,1-2H3,(H,12,13)
InChIKey
PILATNHSTHZMCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.17
TPSA
75.99
LogP / Solubility
WLOGP
0.28
MLOGP
0.25
XLogP3
-0.2
Consensus LogP
0.11
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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