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CAS 67604-65-3 clausmarin molecular structure lightbox
CAS RN: 67604-65-3

clausmarin

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Batchno.20251012 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS67604-65-3
  • Purity/Analytical Methods: >99.0%
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67604-65-3 / 6-(2-hydroxypropan-2-yl)-3-methyl-14-(2-methylbut-3-en-2-yl)-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-one

Standard CAS: 67604-65-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67604-65-3
Multi CAS
Yes
Molecular Formula
C24H30O5
Molecular Weight
398.500000
Exact Mass
398.209324
InChI
InChI=1S/C24H30O5/c1-7-22(2,3)16-11-14-10-15-12-20-24(6,9-8-19(28-20)23(4,5)26)29-18(15)13-17(14)27-21(16)25/h7,10-11,13,19-20,26H,1,8-9,12H2,2-6H3
InChIKey
KQYZOQQWBTXSDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
112.64
TPSA
68.9

LogP / Solubility

WLOGP
4.27
MLOGP
3.78
XLogP3
4.5
Consensus LogP
4.18
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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