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CAS 1080028-80-3 Zamicastat molecular structure lightbox
CAS RN: 1080028-80-3

Zamicastat

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  • Product code: starshine_CAS1080028-80-3
  • Purity/Analytical Methods: >99.0%
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1080028-80-3 / 4-[2-(benzylamino)ethyl]-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione

Zamicastat | YLU32D0DNV | DTXSID80148358

Standard CAS: 1080028-80-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1080028-80-3
Multi CAS
Yes
Molecular Formula
C21H21F2N3OS
Molecular Weight
401.500000
Exact Mass
401.137340
SMILES
C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNCC4=CC=CC=C4
InChI
InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1
InChIKey
ZSSLCFLHEFXANG-GOSISDBHSA-N
Synonyms
Zamicastat YLU32D0DNV DTXSID80148358 1-((3R)-6,8-Difluoro-3,4-dihydro-2H-1-benzopyran-3-yl)-1,3-dihydro-5-(2-((phenylmethyl)amino)ethyl)-2H-imidazole-2-thione zamicastatum

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
106.06
TPSA
41.98

LogP / Solubility

WLOGP
4.33
MLOGP
3.84
XLogP3
3.2
Consensus LogP
3.79
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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