CAS RN: 68729-05-5
ARM1
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS68729-05-5
- Purity/Analytical Methods: >99.0%
68729-05-5 / 4-(4-benzylphenyl)-1,3-thiazol-2-amine
Basic Information
CAS
68729-05-5
Multi CAS
Yes
Molecular Formula
C16H14N2S
Molecular Weight
266.400000
Exact Mass
266.087770
InChI
InChI=1S/C16H14N2S/c17-16-18-15(11-19-16)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,17,18)
InChIKey
XYDVHKCVOMGRSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.21
TPSA
38.91
LogP / Solubility
WLOGP
3.98
MLOGP
3.51
XLogP3
4.2
Consensus LogP
3.9
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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