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CAS 1308657-79-5 BHQ-1 amine molecular structure lightbox
CAS RN: 1308657-79-5

BHQ-1 amine

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  • Product code: starshine_CAS1308657-79-5
  • Purity/Analytical Methods: >99.0%
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1308657-79-5 / N'-[4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]phenyl]-N'-methylpropane-1,3-diamine

Standard CAS: 1308657-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1308657-79-5
Multi CAS
No
Molecular Formula
C25H29N7O3
Molecular Weight
475.500000
Exact Mass
475.233188
SMILES
CC1=CC(=C(C=C1)N=NC2=CC(=C(C=C2C)N=NC3=CC=C(C=C3)N(C)CCCN)OC)[N+](=O)[O-]
InChI
InChI=1S/C25H29N7O3/c1-17-6-11-21(24(14-17)32(33)34)28-29-22-16-25(35-4)23(15-18(22)2)30-27-19-7-9-20(10-8-19)31(3)13-5-12-26/h6-11,14-16H,5,12-13,26H2,1-4H3
InChIKey
WNHATIZJCRCMEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
1
Molar refractivity
137.3
TPSA
131.07

LogP / Solubility

WLOGP
6.84
MLOGP
6.05
XLogP3
5.5
Consensus LogP
6.13
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-8.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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