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CAS 126394-70-5 Pinobanksin 3-O-propanoate molecular structure lightbox
CAS RN: 126394-70-5

Pinobanksin 3-O-propanoate

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Batchno.20251025 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS126394-70-5
  • Purity/Analytical Methods: >99.0%
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126394-70-5 / [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] propanoate

Standard CAS: 126394-70-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126394-70-5
Multi CAS
No
Molecular Formula
C18H16O6
Molecular Weight
328.300000
Exact Mass
328.094688
SMILES
CCC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H16O6/c1-2-14(21)24-18-16(22)15-12(20)8-11(19)9-13(15)23-17(18)10-6-4-3-5-7-10/h3-9,17-20H,2H2,1H3/t17-,18+/m1/s1
InChIKey
LIVRDRUFOJECRK-MSOLQXFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
84.08
TPSA
93.06

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
3.2
Consensus LogP
2.79
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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