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CAS 27745-20-6 Geniposide molecular structure lightbox
CAS RN: 27745-20-6

Geniposide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260627 20mg In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
  • Product code: LING889653
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27745-20-6 / methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Standard CAS: 27745-20-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27745-20-6
Multi CAS
No
Molecular Formula
C17H24O10
Molecular Weight
388.400000
Exact Mass
388.136947
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3
InChIKey
IBFYXTRXDNAPMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
5
Molar refractivity
86.59
TPSA
155.14

LogP / Solubility

WLOGP
-2.23
MLOGP
-1.94
XLogP3
-2.3
Consensus LogP
-2.16
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-6.67

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
6.5

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