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CAS 490-67-5 GAULTHERIN molecular structure lightbox
CAS RN: 490-67-5

GAULTHERIN

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Batchno.20260526 10mg Out of stock Inquiry
  • Product code: starshine_CAS490-67-5
  • Purity/Analytical Methods: >99.0%
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490-67-5 / methyl 2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate

Standard CAS: 490-67-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
490-67-5
Multi CAS
Yes
Molecular Formula
C19H26O12
Molecular Weight
446.400000
Exact Mass
446.142426
InChI
InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3
InChIKey
VHUNCYDAXJGCLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
6
Molar refractivity
98.8
TPSA
184.6

LogP / Solubility

WLOGP
-2.88
MLOGP
-2.51
XLogP3
-2.5
Consensus LogP
-2.63
Log S (ESOL)
-0.54
Class (ESOL)
Very soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very 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)
-7.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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