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CAS 890402-73-0 XP-59 molecular structure lightbox
CAS RN: 890402-73-0

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251215 5mg / 10mg / 25mg / 50mg / 100mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS890402-73-0
  • Purity/Analytical Methods: >99.0%
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890402-73-0 / benzotriazol-1-yl 4-(dimethylamino)benzoate

Standard CAS: 890402-73-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
890402-73-0
Multi CAS
No
Molecular Formula
C15H14N4O2
Molecular Weight
282.300000
Exact Mass
282.111676
InChI
InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
InChIKey
UOITWBIZHQLMTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
79.21
TPSA
60.25

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
3.1
Consensus LogP
2.14
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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