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CAS 905954-17-8 Psoralenoside, Analytical reference molecular structure lightbox
CAS RN: 905954-17-8

Psoralenoside, Analytical reference

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260417 10mg In stock Shanghai Inquiry
Batchno.20260521 1mg In stock Shanghai Inquiry
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  • Product code: LINP889820
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905954-17-8 / (Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid

Standard CAS: 905954-17-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
905954-17-8
Multi CAS
Yes
Molecular Formula
C17H18O9
Molecular Weight
366.300000
Exact Mass
366.095082
InChI
InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1-/t12-,14-,15+,16-,17-/m1/s1
InChIKey
XRLPSAYLYDMYGX-UETKAVOHSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
87.28
TPSA
149.82

LogP / Solubility

WLOGP
-0.29
MLOGP
-0.24
XLogP3
0.1
Consensus LogP
-0.14
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-5.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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