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CAS 34168-56-4 Catalpol molecular structure lightbox
CAS RN: 34168-56-4

Catalpol

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  • Product code: starshine_CAS34168-56-4
  • Purity/Analytical Methods: >99.0%
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34168-56-4 / (2R,4S)-4-hydroxy-2-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one

Standard CAS: 34168-56-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34168-56-4
Multi CAS
Yes
Molecular Formula
C15H18O2
Molecular Weight
230.300000
Exact Mass
230.130680
InChI
InChI=1S/C15H18O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11,14,16H,8-9H2,1-2H3/t11-,14+/m1/s1
InChIKey
BTQXIESSQVRLCV-RISCZKNCSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.89
TPSA
37.3

LogP / Solubility

WLOGP
3.28
MLOGP
2.89
XLogP3
2.9
Consensus LogP
3.02
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly 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)
-1.8

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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