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CAS 1661064-89-6 BHQ-3 amine molecular structure lightbox
CAS RN: 1661064-89-6

BHQ-3 amine

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Batchno.20260408 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1661064-89-6
  • Purity/Analytical Methods: >99.0%
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1661064-89-6 / N'-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]phenyl]-N'-methylpropane-1,3-diamine

Standard CAS: 1661064-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1661064-89-6
Multi CAS
No
Molecular Formula
C32H36N7+
Molecular Weight
518.700000
Exact Mass
518.303219
SMILES
CCN(CC)C1=CC2=[N+](C3=C(C=CC(=C3)N=NC4=CC=C(C=C4)N(C)CCCN)N=C2C=C1)C5=CC=CC=C5
InChI
InChI=1S/C32H36N7/c1-4-38(5-2)28-17-19-30-32(23-28)39(27-10-7-6-8-11-27)31-22-25(14-18-29(31)34-30)36-35-24-12-15-26(16-13-24)37(3)21-9-20-33/h6-8,10-19,22-23H,4-5,9,20-21,33H2,1-3H3/q+1
InChIKey
NECUSXWMLLFPOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
26
Fraction Csp3
0.25
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
161.9
TPSA
73.99

LogP / Solubility

WLOGP
6.71
MLOGP
5.94
XLogP3
6.6
Consensus LogP
6.42
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-8.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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