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CAS 38226-84-5 Trisalbaspidin ABA molecular structure lightbox
CAS RN: 38226-84-5

Trisalbaspidin ABA

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS38226-84-5
  • Purity/Analytical Methods: >99.0%
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38226-84-5 / 2-acetyl-4-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

Standard CAS: 38226-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
38226-84-5
Multi CAS
No
Molecular Formula
C32H36O12
Molecular Weight
612.600000
Exact Mass
612.220677
InChI
InChI=1S/C32H36O12/c1-8-9-18(35)21-23(37)14(10-16-25(39)19(12(2)33)29(43)31(4,5)27(16)41)22(36)15(24(21)38)11-17-26(40)20(13(3)34)30(44)32(6,7)28(17)42/h36-42H,8-11H2,1-7H3
InChIKey
KMSLYJLZKAMWMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
7
Molar refractivity
155.64
TPSA
226.96

LogP / Solubility

WLOGP
4.52
MLOGP
4.02
XLogP3
3.3
Consensus LogP
3.95
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.47
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-3.25

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
4

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