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CAS 1890153-71-5 1-(4-Hydroxy-2,2-dimethylchroman-6-yl)ethanone molecular structure lightbox
CAS RN: 1890153-71-5

1-(4-Hydroxy-2,2-dimethylchroman-6-yl)ethanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1890153-71-5
  • Purity/Analytical Methods: >99.0%
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1890153-71-5 / 1-[(4S)-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone

Standard CAS: 1890153-71-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1890153-71-5
Multi CAS
No
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
SMILES
CC(=O)C1=CC2=C(C=C1)OC(C[C@@H]2O)(C)C
InChI
InChI=1S/C13H16O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6,11,15H,7H2,1-3H3
InChIKey
RNNQKZPVFGNIMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.73
TPSA
46.53

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
1.5
Consensus LogP
2.06
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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