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CAS 170151-24-3 Nepicastat hydrochloride molecular structure lightbox
CAS RN: 170151-24-3

Nepicastat hydrochloride

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251107 10mg In stock Shanghai Inquiry
Batchno.20251031 1mg In stock Shanghai Inquiry
Batchno.20250525 50mg In stock Shanghai Inquiry
Batchno.20250126 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS170151-24-3
  • Purity/Analytical Methods: >99.0%
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170151-24-3 / 4-(aminomethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride

Standard CAS: 170151-24-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
170151-24-3
Multi CAS
No
Molecular Formula
C14H16ClF2N3S
Molecular Weight
331.800000
Exact Mass
331.072153
SMILES
C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl
InChI
InChI=1S/C14H15F2N3S.ClH/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);1H/t10-;/m0./s1
InChIKey
DIPDUAJWNBEVOY-PPHPATTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
82.18
TPSA
46.74

LogP / Solubility

WLOGP
3.43
MLOGP
3.04
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

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
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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