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CAS 870006-68-1 Methyl 8-methoxy-11-methyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxylate molecular structure lightbox
CAS RN: 870006-68-1

Methyl 8-methoxy-11-methyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 10mg Out of stock 15 business days Inquiry
  • Product code: LINM929699
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870006-68-1 / methyl 8-methoxy-11-methyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxylate

Standard CAS: 870006-68-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
870006-68-1
Multi CAS
No
Molecular Formula
C13H14N4O5
Molecular Weight
306.270000
Exact Mass
306.096420
InChI
InChI=1S/C13H14N4O5/c1-16-4-5-17-8-6(10(21-2)9(17)12(16)19)11(18)15-14-7(8)13(20)22-3/h4-5H2,1-3H3,(H,15,18)
InChIKey
SZRKRBXCNOEUIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
75.21
TPSA
106.52

LogP / Solubility

WLOGP
-0.39
MLOGP
-0.33
XLogP3
-0.5
Consensus LogP
-0.41
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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