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CAS 845673-68-9 4,5-DiHDPA lactone molecular structure lightbox
CAS RN: 845673-68-9

4,5-DiHDPA lactone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260625 50μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS845673-68-9
  • Purity/Analytical Methods: >99.0%
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845673-68-9 / 5-[(3Z,6Z,9Z,12Z,15Z)-1-hydroxyoctadeca-3,6,9,12,15-pentaenyl]oxolan-2-one

Standard CAS: 845673-68-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
845673-68-9
Multi CAS
Yes
Molecular Formula
C22H32O3
Molecular Weight
344.500000
Exact Mass
344.235145
InChI
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22(24)25-21/h3-4,6-7,9-10,12-13,15-16,20-21,23H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t20-,21+/m1/s1
InChIKey
PCOBNCGOHMJRLU-VSHOBBMYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.5
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
104.2
TPSA
46.53

LogP / Solubility

WLOGP
5.19
MLOGP
4.59
XLogP3
5.2
Consensus LogP
4.99
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble

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)
-1.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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