CAS RN: 91818-68-7
4-Methyl-3-phenylisothiazol-5-amine
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS91818-68-7
- Purity/Analytical Methods: >99.0%
91818-68-7 / 4-methyl-3-phenyl-1,2-thiazol-5-amine
Basic Information
CAS
91818-68-7
Multi CAS
No
Molecular Formula
C10H10N2S
Molecular Weight
190.270000
Exact Mass
190.056470
InChI
InChI=1S/C10H10N2S/c1-7-9(12-13-10(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
InChIKey
QPVJZNGLJGQLFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.7
TPSA
38.91
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
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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- Product Code: starshine_CAS91840-27-6
- Purity/Analytical method: >99.0%
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