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CAS 1610802-47-5 CERC611) molecular structure lightbox
CAS RN: 1610802-47-5

CERC611)

  • Product code: SSC-068831
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1610802-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1610802-47-5 / 6-[(1S)-1-[1-[5-(2-hydroxyethoxy)-2-pyridinyl]pyrazol-3-yl]ethyl]-3H-1,3-benzothiazol-2-one

Standard CAS: 1610802-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1610802-47-5
Multi CAS
No
Molecular Formula
C19H18N4O3S
Molecular Weight
382.400000
Exact Mass
382.109962
SMILES
C[C@@H](C1=CC2=C(C=C1)NC(=O)S2)C3=NN(C=C3)C4=NC=C(C=C4)OCCO
InChI
InChI=1S/C19H18N4O3S/c1-12(13-2-4-16-17(10-13)27-19(25)21-16)15-6-7-23(22-15)18-5-3-14(11-20-18)26-9-8-24/h2-7,10-12,24H,8-9H2,1H3,(H,21,25)/t12-/m0/s1
InChIKey
HLTKOFPQDKJCAN-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
20
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
103.9
TPSA
93.03

LogP / Solubility

WLOGP
2.69
MLOGP
2.39
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

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

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