CAS RN: 24699-16-9
isomangiferin
Product Availability
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11 package records8 with current stock3 grade groups
- Product code: starshine_CAS24699-16-9
- Purity/Analytical Methods: >99.0%
24699-16-9 / 1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
Basic Information
CAS
24699-16-9
Multi CAS
No
Molecular Formula
C19H18O11
Molecular Weight
422.300000
Exact Mass
422.084911
SMILES
C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1
InChIKey
CDYBOKJASDEORM-HBVDJMOISA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
14
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
11
H-bond donors
8
Molar refractivity
99.37
TPSA
201.28
LogP / Solubility
WLOGP
-0.72
MLOGP
-0.6
XLogP3
-0.4
Consensus LogP
-0.57
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-5.81
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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