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CAS 2215-96-5 NSC49647 molecular structure lightbox
CAS RN: 2215-96-5

NSC49647

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  • Product code: starshine_CAS2215-96-5
  • Purity/Analytical Methods: >99.0%
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2215-96-5 / 4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one

Standard CAS: 2215-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2215-96-5
Multi CAS
No
Molecular Formula
C11H14O5
Molecular Weight
226.230000
Exact Mass
226.084124
SMILES
CC(=O)CC1(C(=CC(=O)C=C1OC)OC)O
InChI
InChI=1S/C11H14O5/c1-7(12)6-11(14)9(15-2)4-8(13)5-10(11)16-3/h4-5,14H,6H2,1-3H3
InChIKey
KMNCHTPRXWQOIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.44
TPSA
72.83

LogP / Solubility

WLOGP
0.34
MLOGP
0.3
XLogP3
-0.6
Consensus LogP
0.01
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-3.86

Drug-likeness / Medicinal Chemistry

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

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