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CAS 52387-15-2 (2-Methylbutyryl)shikonin molecular structure lightbox
CAS RN: 52387-15-2

(2-Methylbutyryl)shikonin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260202 100mg Out of stock Inquiry
  • Product code: ICTM1028
  • Purity/Analytical Methods: >88.0%(HPLC)
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52387-15-2 / [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylbutanoate

Standard CAS: 52387-15-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52387-15-2
Multi CAS
Yes
Molecular Formula
C21H24O6
Molecular Weight
372.400000
Exact Mass
372.157288
InChI
InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12?,17-/m1/s1
InChIKey
ODQATBANLZCROD-RGUGMKFQSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.9
TPSA
100.9

LogP / Solubility

WLOGP
3.72
MLOGP
3.29
XLogP3
4.9
Consensus LogP
3.97
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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