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CAS 157810-76-9 ISOCALOPHYLLICACID molecular structure lightbox
CAS RN: 157810-76-9

ISOCALOPHYLLICACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250421 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS157810-76-9
  • Purity/Analytical Methods: >99.0%
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157810-76-9 / (Z)-3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenylprop-2-enoic acid

Standard CAS: 157810-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157810-76-9
Multi CAS
No
Molecular Formula
C25H24O6
Molecular Weight
420.500000
Exact Mass
420.157288
SMILES
C[C@H]1[C@H](OC2=C3C=CC(OC3=C(C(=C2C1=O)O)/C(=C\C(=O)O)/C4=CC=CC=C4)(C)C)C
InChI
InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14+/m0/s1
InChIKey
SSJOJPHKKKSPGS-ALRNZDJHSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.59
TPSA
93.06

LogP / Solubility

WLOGP
4.69
MLOGP
4.16
XLogP3
5.3
Consensus LogP
4.72
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.95

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
4

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