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CAS 209112-55-0 2,7,12-Triamino-5H-diindeno[1,2-a:1′,2′-c]fluorene-5,10,15-trione molecular structure lightbox
CAS RN: 209112-55-0

2,7,12-Triamino-5H-diindeno[1,2-a:1′,2′-c]fluorene-5,10,15-trione

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260523 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai, Hebei, Shandong 5-7 business days Inquiry
  • Product code: LINT887444
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209112-55-0 / 6,15,24-triaminoheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione

Standard CAS: 209112-55-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209112-55-0
Multi CAS
No
Molecular Formula
C27H15N3O3
Molecular Weight
429.400000
Exact Mass
429.111341
SMILES
C1=CC2=C(C=C1N)C(=O)C3=C2C4=C(C5=C(C4=O)C=C(C=C5)N)C6=C3C7=C(C6=O)C=C(C=C7)N
InChI
InChI=1S/C27H15N3O3/c28-10-1-4-13-16(7-10)25(31)22-19(13)23-21(14-5-2-11(29)8-17(14)26(23)32)24-20(22)15-6-3-12(30)9-18(15)27(24)33/h1-9H,28-30H2
InChIKey
NMNXBGPROABUNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
27
H-bond acceptors
6
H-bond donors
3
Molar refractivity
137.08
TPSA
129.27

LogP / Solubility

WLOGP
3.75
MLOGP
3.32
XLogP3
3.3
Consensus LogP
3.46
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68

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
4.5

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