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CAS 173997-05-2 Nepicastat molecular structure lightbox
CAS RN: 173997-05-2

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  • Product code: starshine_CAS173997-05-2
  • Purity/Analytical Methods: >99.0%
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173997-05-2 / 4-(aminomethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione

Standard CAS: 173997-05-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173997-05-2
Multi CAS
No
Molecular Formula
C14H15F2N3S
Molecular Weight
295.350000
Exact Mass
295.095475
SMILES
C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F
InChI
InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1
InChIKey
YZZVIKDAOTXDEB-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
74.93
TPSA
46.74

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
1.4
Consensus LogP
2.36
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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