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CAS 117221-65-5 Neolancerin molecular structure lightbox
CAS RN: 117221-65-5

Neolancerin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260601 10mg / 20mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS117221-65-5
  • Purity/Analytical Methods: >99.0%
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117221-65-5 / 1,3,7-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

Neolancerin | orb1296913 | HY-N8088

Standard CAS: 117221-65-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117221-65-5
Multi CAS
Yes
Molecular Formula
C19H18O10
Molecular Weight
406.300000
Exact Mass
406.089997
SMILES
C1=CC2=C(C=C1O)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C19H18O10/c20-5-11-15(24)17(26)18(27)19(29-11)12-8(22)4-10-13(16(12)25)14(23)7-3-6(21)1-2-9(7)28-10/h1-4,11,15,17-22,24-27H,5H2/t11-,15-,17+,18-,19+/m1/s1
InChIKey
KRCBALDMBZQTIQ-ZJKJAXBQSA-N
Synonyms
Neolancerin orb1296913 HY-N8088 AKOS040763791 EBC-617656

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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