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CAS 18607-90-4 kakoul molecular structure lightbox
CAS RN: 18607-90-4

kakoul

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  • Product code: starshine_CAS18607-90-4
  • Purity/Analytical Methods: >99.0%
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18607-90-4 / 1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one

Standard CAS: 18607-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18607-90-4
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
CCC(=O)C1=CC2=C(C=C1O)OCO2
InChI
InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3
InChIKey
SLLMHZXMVHNZOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.85
TPSA
55.76

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
2.1
Consensus LogP
1.77
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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