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CAS 358721-33-2 Apocynol A molecular structure lightbox
CAS RN: 358721-33-2

Apocynol A

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250513 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS358721-33-2
  • Purity/Analytical Methods: >99.0%
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358721-33-2 / (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

Standard CAS: 358721-33-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
358721-33-2
Multi CAS
Yes
Molecular Formula
C13H20O3
Molecular Weight
224.300000
Exact Mass
224.141245
InChI
InChI=1S/C13H20O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-6,9,12,14-15H,7-8H2,1-3H3/b5-4+/t9-,12+/m1/s1
InChIKey
NSPUEQDFCJBNBF-DMKSKQPMSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.88
TPSA
57.53

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
0.4
Consensus LogP
1.05
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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