CAS RN: 81991-99-3
Lancerin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS81991-99-3
- Purity/Analytical Methods: >99.0%
81991-99-3 / 1,3,7-trihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
Basic Information
CAS
81991-99-3
Multi CAS
Yes
Molecular Formula
C19H18O10
Molecular Weight
406.300000
Exact Mass
406.089997
InChI
InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1
InChIKey
JUZGXATTXYZBGK-HBVDJMOISA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
14
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
10
H-bond donors
7
Molar refractivity
97.7
TPSA
181.05
LogP / Solubility
WLOGP
-0.42
MLOGP
-0.35
Consensus LogP
-0.26
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-5.5
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
5.5
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