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CAS 148494-98-8 2,3,7,8,12,13-Tricycloquinazolinehexol (9CI) molecular structure lightbox
CAS RN: 148494-98-8

2,3,7,8,12,13-Tricycloquinazolinehexol (9CI)

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250909 100mg In stock Shanghai Inquiry
Batchno.20260331 10mg In stock Shanghai Inquiry
Batchno.20250307 250mg In stock Shanghai Inquiry
Batchno.20260520 25mg In stock Shanghai Inquiry
Batchno.20250304 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS148494-98-8
  • Purity/Analytical Methods: >99.0%
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148494-98-8 / 4,12,20,21-tetrahydroxy-8,16,24,25-tetrazahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-1,3,6,9,11,14,16,18,20,22-decaene-5,13-dione

Standard CAS: 148494-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148494-98-8
Multi CAS
No
Molecular Formula
C21H12N4O6
Molecular Weight
416.300000
Exact Mass
416.075684
SMILES
C1=C2C(=CC(=C1O)O)NC3=C4C=C(C(=O)C=C4NC5=C6C=C(C(=O)C=C6N=C2N35)O)O
InChI
InChI=1S/C21H12N4O6/c26-13-1-7-10(4-16(13)29)22-20-9-3-15(28)18(31)6-12(9)24-21-8-2-14(27)17(30)5-11(8)23-19(7)25(20)21/h1-6,22-23,26-28,30H
InChIKey
GPGQPWRGFWZUIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
25
H-bond acceptors
8
H-bond donors
6
Molar refractivity
113.12
TPSA
163.94

LogP / Solubility

WLOGP
2.15
MLOGP
1.91
XLogP3
0.2
Consensus LogP
1.42
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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