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CAS 81381-67-1 SANGGENONB molecular structure lightbox
CAS RN: 81381-67-1

SANGGENONB

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Batchno.20250201 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS81381-67-1
  • Purity/Analytical Methods: >99.0%
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81381-67-1 / 1,3,5a,8-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

Standard CAS: 81381-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81381-67-1
Multi CAS
No
Molecular Formula
C33H30O9
Molecular Weight
570.600000
Exact Mass
570.188983
InChI
InChI=1S/C33H30O9/c1-16(2)8-9-32-30(38)28-26(42-33(32,39)22-7-5-20(35)12-25(22)41-32)13-23(36)27(29(28)37)18-10-17-14-31(3,15-18)40-24-11-19(34)4-6-21(17)24/h4-8,11-13,15,17,34-37,39H,9-10,14H2,1-3H3
InChIKey
UIIUFSXWGFBRFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
151.23
TPSA
145.91

LogP / Solubility

WLOGP
5.53
MLOGP
4.91
XLogP3
5.2
Consensus LogP
5.21
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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