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CAS 1891-29-8 LACTUCIN molecular structure lightbox
CAS RN: 1891-29-8

LACTUCIN

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Batchno.20250614 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1891-29-8
  • Purity/Analytical Methods: >99.0%
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1891-29-8 / (3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

Standard CAS: 1891-29-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1891-29-8
Multi CAS
No
Molecular Formula
C15H16O5
Molecular Weight
276.280000
Exact Mass
276.099774
SMILES
CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
InChI
InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1
InChIKey
VJQAFLAZRVKAKM-VZLIPTOUSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
69.5
TPSA
83.83

LogP / Solubility

WLOGP
0.28
MLOGP
0.26
XLogP3
-0.7
Consensus LogP
-0.05
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-4.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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