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CAS 242-51-3 dinaphtho[2,3-b:2′,3′-d]furan molecular structure lightbox
CAS RN: 242-51-3

dinaphtho[2,3-b:2′,3′-d]furan

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260304 100mg / 250mg Confirm by inquiry Shanghai Inquiry
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242-51-3 / 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

dinaphtho[2,3-b:2',3'-d]furan | Dinaphtho[2,3-b | 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

Standard CAS: 242-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
242-51-3
Multi CAS
No
Molecular Formula
C20H12O
Molecular Weight
268.300000
Exact Mass
268.088815
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=CC5=CC=CC=C5C=C4O3
InChI
InChI=1S/C20H12O/c1-3-7-15-11-19-17(9-13(15)5-1)18-10-14-6-2-4-8-16(14)12-20(18)21-19/h1-12H
InChIKey
BOCFGAMKSYQRCI-UHFFFAOYSA-N
Synonyms
dinaphtho[2,3-b:2',3'-d]furan Dinaphtho[2,3-b 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene NSC167430 SCHEMBL903595

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
21
H-bond acceptors
1
Molar refractivity
88.73
TPSA
13.14

LogP / Solubility

WLOGP
5.89
MLOGP
5.19
XLogP3
5.5
Consensus LogP
5.53
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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