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CAS 1214891-99-2 BHQ-2 acid molecular structure lightbox
CAS RN: 1214891-99-2

BHQ-2 acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250127 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1214891-99-2
  • Purity/Analytical Methods: >99.0%
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1214891-99-2 / 4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoic acid

Standard CAS: 1214891-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1214891-99-2
Multi CAS
No
Molecular Formula
C25H26N6O6
Molecular Weight
506.500000
Exact Mass
506.191383
SMILES
CN(CCCC(=O)O)C1=CC=C(C=C1)N=NC2=CC(=C(C=C2OC)N=NC3=CC=C(C=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C25H26N6O6/c1-30(14-4-5-25(32)33)19-10-6-17(7-11-19)26-28-21-15-24(37-3)22(16-23(21)36-2)29-27-18-8-12-20(13-9-18)31(34)35/h6-13,15-16H,4-5,14H2,1-3H3,(H,32,33)
InChIKey
UDGUGZTYGWUUSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
12
H-bond acceptors
10
H-bond donors
1
Molar refractivity
137.58
TPSA
151.58

LogP / Solubility

WLOGP
6.74
MLOGP
5.97
XLogP3
5.2
Consensus LogP
5.97
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-8.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.02

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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