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CAS 89033-17-0 isothiazol-3-ylMethanol molecular structure lightbox
CAS RN: 89033-17-0

isothiazol-3-ylMethanol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS89033-17-0
  • Purity/Analytical Methods: >99.0%
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89033-17-0 / 1,2-thiazol-3-ylmethanol

Standard CAS: 89033-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89033-17-0
Multi CAS
No
Molecular Formula
C4H5NOS
Molecular Weight
115.160000
Exact Mass
115.009185
InChI
InChI=1S/C4H5NOS/c6-3-4-1-2-7-5-4/h1-2,6H,3H2
InChIKey
CITJCTCNTRIEKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
28.04
TPSA
33.12

LogP / Solubility

WLOGP
0.64
MLOGP
0.55
XLogP3
0.1
Consensus LogP
0.43
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.06
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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