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CAS 51905-84-1 Dehydrohautriwaic acid molecular structure lightbox
CAS RN: 51905-84-1

Dehydrohautriwaic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250311 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS51905-84-1
  • Purity/Analytical Methods: >99.0%
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51905-84-1 / 5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid

Standard CAS: 51905-84-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51905-84-1
Multi CAS
Yes
Molecular Formula
C20H26O4
Molecular Weight
330.400000
Exact Mass
330.183109
InChI
InChI=1S/C20H26O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h3-5,8,11-12,14,17,21H,6-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1
InChIKey
XLOARMGSPCGDKT-SIKIZQCASA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
91.4
TPSA
70.67

LogP / Solubility

WLOGP
3.82
MLOGP
3.38
XLogP3
4
Consensus LogP
3.73
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
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)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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