CAS RN: 87085-00-5
mulberrofuran G
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS87085-00-5
- Purity/Analytical Methods: >99.0%
87085-00-5 / 1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
Basic Information
CAS
87085-00-5
Multi CAS
Yes
Molecular Formula
C34H26O8
Molecular Weight
562.600000
Exact Mass
562.162768
InChI
InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1
InChIKey
MJJWBJFYYRAYKU-OPKNDJPNSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
27
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
5
Molar refractivity
153.14
TPSA
132.75
LogP / Solubility
WLOGP
7.1
MLOGP
6.29
XLogP3
6
Consensus LogP
6.46
Log S (ESOL)
-8.14
Class (ESOL)
Insoluble
Log S (Ali)
-9.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
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)
-1.11
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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