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CAS 98873-76-8 danshenxinkun D molecular structure lightbox
CAS RN: 98873-76-8

danshenxinkun D

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Batchno.20250609 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS98873-76-8
  • Purity/Analytical Methods: >99.0%
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98873-76-8 / 8-(hydroxymethyl)-4,8,9-trimethyl-9,10-dihydronaphtho[2,1-g]chromene-7,12-dione

Standard CAS: 98873-76-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98873-76-8
Multi CAS
Yes
Molecular Formula
C21H20O4
Molecular Weight
336.400000
Exact Mass
336.136159
InChI
InChI=1S/C21H20O4/c1-11-5-4-6-14-13(11)7-8-15-16(14)19(24)20-17(18(15)23)21(3,10-22)12(2)9-25-20/h4-8,12,22H,9-10H2,1-3H3
InChIKey
LOLTUKHHUOCHAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
94.68
TPSA
63.6

LogP / Solubility

WLOGP
3.45
MLOGP
3.05
XLogP3
3.7
Consensus LogP
3.4
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

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