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CAS 55486-06-1 Nepetoidin B molecular structure lightbox
CAS RN: 55486-06-1

Nepetoidin B

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Batchno.20251115 5mg Out of stock Inquiry
  • Product code: starshine_CAS55486-06-1
  • Purity/Analytical Methods: >99.0%
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55486-06-1 / [(Z)-2-(3,4-dihydroxyphenyl)ethenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Standard CAS: 55486-06-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55486-06-1
Multi CAS
Yes
Molecular Formula
C17H14O6
Molecular Weight
314.290000
Exact Mass
314.079038
InChI
InChI=1S/C17H14O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-10,18-21H/b6-3+,8-7-
InChIKey
GFZFUVWXGQWUGX-DGEKEWMVSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
83.7
TPSA
107.22

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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