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CAS 90706-10-8 tuberculatin molecular structure lightbox
CAS RN: 90706-10-8

tuberculatin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251116 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS90706-10-8
  • Purity/Analytical Methods: >99.0%
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90706-10-8 / 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

Standard CAS: 90706-10-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90706-10-8
Multi CAS
Yes
Molecular Formula
C26H24O11
Molecular Weight
512.500000
Exact Mass
512.131862
InChI
InChI=1S/C26H24O11/c1-31-17-6-13-14(7-18(17)32-2)22(37-25-23(28)26(30,9-27)10-34-25)15-8-33-24(29)21(15)20(13)12-3-4-16-19(5-12)36-11-35-16/h3-7,23,25,27-28,30H,8-11H2,1-2H3/t23-,25-,26+/m0/s1
InChIKey
XIARCTMJGANPJU-AYRHNUGRSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
3
Molar refractivity
126.14
TPSA
142.37

LogP / Solubility

WLOGP
1.74
MLOGP
1.57
XLogP3
2.2
Consensus LogP
1.84
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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