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CAS 172588-04-4 (S)-8-Hydroxy-3-(3-Hydroxy-4-Methoxyphenyl)Isochroman-1-One(WXC00796) molecular structure lightbox
CAS RN: 172588-04-4

(S)-8-Hydroxy-3-(3-Hydroxy-4-Methoxyphenyl)Isochroman-1-One(WXC00796)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260402 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS172588-04-4
  • Purity/Analytical Methods: >99.0%
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172588-04-4 / (3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one

Standard CAS: 172588-04-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172588-04-4
Multi CAS
No
Molecular Formula
C16H14O5
Molecular Weight
286.280000
Exact Mass
286.084124
SMILES
COC1=C(C=C(C=C1)[C@@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O
InChI
InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
InChIKey
PBILBHLAPJTJOT-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
74.63
TPSA
75.99

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
3.1
Consensus LogP
2.64
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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