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CAS 33627-28-0 BRITANIN molecular structure lightbox
CAS RN: 33627-28-0

BRITANIN

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Batchno.20260412 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS33627-28-0
  • Purity/Analytical Methods: >99.0%
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33627-28-0 / (9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) acetate

Standard CAS: 33627-28-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33627-28-0
Multi CAS
Yes
Molecular Formula
C19H26O7
Molecular Weight
366.400000
Exact Mass
366.167853
InChI
InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1
InChIKey
JXEGMONJOSAULB-IZZBGLMFSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.74
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
89.62
TPSA
99.13

LogP / Solubility

WLOGP
1.37
MLOGP
1.23
XLogP3
1.9
Consensus LogP
1.5
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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