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CAS 18886-85-6 2-hydroxyhexahydro-1H-isoindole-1,3(2H)-dione molecular structure lightbox
CAS RN: 18886-85-6

2-hydroxyhexahydro-1H-isoindole-1,3(2H)-dione

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251111 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS18886-85-6
  • Purity/Analytical Methods: >99.0%
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18886-85-6 / 2-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Standard CAS: 18886-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18886-85-6
Multi CAS
No
Molecular Formula
C8H11NO3
Molecular Weight
169.180000
Exact Mass
169.073893
SMILES
C1CCC2C(C1)C(=O)N(C2=O)O
InChI
InChI=1S/C8H11NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h5-6,12H,1-4H2
InChIKey
DBWVTDFTWIVIQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.09
TPSA
57.61

LogP / Solubility

WLOGP
0.55
MLOGP
0.48
XLogP3
0.3
Consensus LogP
0.44
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
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)
-3.36

Drug-likeness / Medicinal Chemistry

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

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