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CAS 100900-16-1 1,4-Chrysenequinone molecular structure lightbox
CAS RN: 100900-16-1

1,4-Chrysenequinone

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260220 200mg In stock Shanghai Inquiry
Batchno.20251026 50mg In stock Shanghai, Shandong Inquiry
  • Product code: ICTC2214
  • Purity/Analytical Methods: >93.0%(HPLC)
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100900-16-1 / chrysene-1,4-dione

1,4-Chrysenedione | DTXSID90143571 | RefChem:1053228

Standard CAS: 100900-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100900-16-1
Multi CAS
No
Molecular Formula
C18H10O2
Molecular Weight
258.300000
Exact Mass
258.068080
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C=CC4=O
InChI
InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H
InChIKey
UORKIKBNUWJNJF-UHFFFAOYSA-N
Synonyms
1,4-Chrysenedione DTXSID90143571 RefChem:1053228 DTXCID2066062 1,4-Chrysenequinone

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
14
H-bond acceptors
2
Molar refractivity
79.26
TPSA
34.14

LogP / Solubility

WLOGP
3.93
MLOGP
3.46
XLogP3
3.9
Consensus LogP
3.76
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.51

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

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