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CAS 136719-25-0 NB598 hydrochloride molecular structure lightbox
CAS RN: 136719-25-0

NB598 hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251115 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS136719-25-0
  • Purity/Analytical Methods: >99.0%
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136719-25-0 / (E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride

Standard CAS: 136719-25-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136719-25-0
Multi CAS
No
Molecular Formula
C27H32ClNOS2
Molecular Weight
486.100000
Exact Mass
485.161385
SMILES
CCN(C/C=C/C#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3.Cl
InChI
InChI=1S/C27H31NOS2.ClH/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23;/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3;1H/b8-6+;
InChIKey
WDXQLZXORYGXJN-WVLIHFOGSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
142.98
TPSA
12.47

LogP / Solubility

WLOGP
7.91
MLOGP
6.99
XLogP3
7.91
Consensus LogP
7.6
Log S (ESOL)
-7.61
Class (ESOL)
Insoluble
Log S (Ali)
-9.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.07

Drug-likeness / Medicinal Chemistry

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

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