CAS RN: 606-06-4

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Batchno.20260107 79mg In stock Shanghai Inquiry
  • Product code: starshine_CAS606-06-4
  • Purity/Analytical Methods: >99.0%
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606-06-4 / 2-(3,7-dimethylocta-2,6-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

Standard CAS: 606-06-4 Multi CAS: Yes

Basic Information

CAS
606-06-4
Multi CAS
Yes
Molecular Formula
C19H26O4
Molecular Weight
318.400000
Exact Mass
318.183109
InChI
InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3
InChIKey
SQQWBSBBCSFQGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
90.8
TPSA
52.6

LogP / Solubility

WLOGP
4.04
MLOGP
3.57
XLogP3
4.6
Consensus LogP
4.07
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

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
No
Synthetic Accessibility
2.5

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