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CAS 6619-95-0 Deacetylxylopic acid molecular structure lightbox
CAS RN: 6619-95-0

Deacetylxylopic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS6619-95-0
  • Purity/Analytical Methods: >99.0%
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6619-95-0 / 15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Standard CAS: 6619-95-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
6619-95-0
Multi CAS
Yes
Molecular Formula
C20H30O3
Molecular Weight
318.400000
Exact Mass
318.219495
InChI
InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)
InChIKey
GVGJRXSJJHLPGZ-UHFFFAOYSA-N

Physical Properties

Melting Point
216 - 218 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.84
TPSA
57.53

LogP / Solubility

WLOGP
4.01
MLOGP
3.54
XLogP3
3.9
Consensus LogP
3.82
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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