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CAS 31524-62-6 Isobavachin molecular structure lightbox
CAS RN: 31524-62-6

Isobavachin

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250802 100mg In stock Shanghai Inquiry
Batchno.20260509 10mg In stock Shanghai Inquiry
Batchno.20260202 25mg In stock Shanghai Inquiry
Batchno.20251027 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS31524-62-6
  • Purity/Analytical Methods: >99.0%
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31524-62-6 / (2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Standard CAS: 31524-62-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31524-62-6
Multi CAS
Yes
Molecular Formula
C20H20O4
Molecular Weight
324.400000
Exact Mass
324.136159
InChI
InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
InChIKey
KYFBXCHUXFKMGQ-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.67
TPSA
66.76

LogP / Solubility

WLOGP
4.31
MLOGP
3.81
XLogP3
4.1
Consensus LogP
4.07
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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