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CAS 500904-61-0 Gemfibrozil Related Compound A ,(E,Z)-2,2-dimethyl-5-[2,5-dimethyl-4-(propene-1-yl)phenoxy]valeric acid molecular structure lightbox
CAS RN: 500904-61-0

Gemfibrozil Related Compound A ,(E,Z)-2,2-dimethyl-5-[2,5-dimethyl-4-(propene-1-yl)phenoxy]valeric acid

  • Product code: SSC-156461
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 500904-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

500904-61-0 / 5-[2,5-dimethyl-4-[(E)-prop-1-enyl]phenoxy]-2,2-dimethylpentanoic acid

Standard CAS: 500904-61-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
500904-61-0
Multi CAS
Yes
Molecular Formula
C18H26O3
Molecular Weight
290.400000
Exact Mass
290.188195
InChI
InChI=1S/C18H26O3/c1-6-8-15-11-14(3)16(12-13(15)2)21-10-7-9-18(4,5)17(19)20/h6,8,11-12H,7,9-10H2,1-5H3,(H,19,20)
InChIKey
ZWBXHPOXWIJOJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.77
TPSA
46.53

LogP / Solubility

WLOGP
4.61
MLOGP
4.06
XLogP3
4.8
Consensus LogP
4.49
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.22

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
2.5

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