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CAS 1253901-26-6 “AC-265347(AC265347)” molecular structure lightbox
CAS RN: 1253901-26-6

“AC-265347(AC265347)”

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12 package records9 with current stock2 grade groups
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  • Product code: starshine_CAS1253901-26-6
  • Purity/Analytical Methods: >99.0%
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1253901-26-6 / 1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol

Standard CAS: 1253901-26-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1253901-26-6
Multi CAS
No
Molecular Formula
C17H17NOS
Molecular Weight
283.400000
Exact Mass
283.103085
SMILES
CC1=CC(=C(C=C1)C(C)(C2=NC3=CC=CC=C3S2)O)C
InChI
InChI=1S/C17H17NOS/c1-11-8-9-13(12(2)10-11)17(3,19)16-18-14-6-4-5-7-15(14)20-16/h4-10,19H,1-3H3
InChIKey
IGSZVEPQZANNAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.21
TPSA
33.12

LogP / Solubility

WLOGP
4.17
MLOGP
3.68
XLogP3
4.1
Consensus LogP
3.98
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
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
No
Log Kp (skin permeation)
-1.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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