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CAS 189290-30-0 Tanshinol B molecular structure lightbox
CAS RN: 189290-30-0

Tanshinol B

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251113 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS189290-30-0
  • Purity/Analytical Methods: >99.0%
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189290-30-0 / 6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

Standard CAS: 189290-30-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
189290-30-0
Multi CAS
No
Molecular Formula
C18H16O4
Molecular Weight
296.300000
Exact Mass
296.104859
SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O
InChI
InChI=1S/C18H16O4/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17/h5-6,8,21H,3-4,7H2,1-2H3
InChIKey
JVRKHBLVECIWMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.33
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.05
TPSA
67.51

LogP / Solubility

WLOGP
3.18
MLOGP
2.81
XLogP3
2.2
Consensus LogP
2.73
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly 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)
-2.27

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
Yes
Synthetic Accessibility
3.5

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