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CAS 25514-29-8 bruceine B molecular structure lightbox
CAS RN: 25514-29-8

bruceine B

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS25514-29-8
  • Purity/Analytical Methods: >99.0%
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25514-29-8 / methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Standard CAS: 25514-29-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
25514-29-8
Multi CAS
Yes
Molecular Formula
C23H28O11
Molecular Weight
480.500000
Exact Mass
480.163162
InChI
InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1
InChIKey
YDWODLQEUPYKGJ-LZFWDZGBSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.74
Rotatable bonds
2
H-bond acceptors
11
H-bond donors
3
Molar refractivity
108.73
TPSA
165.89

LogP / Solubility

WLOGP
-0.43
MLOGP
-0.34
XLogP3
-0.5
Consensus LogP
-0.42
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

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
No
Log Kp (skin permeation)
-5.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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