CAS RN: 677773-32-9
Etamicastat HCl salt
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS677773-32-9
- Purity/Analytical Methods: >99.0%
677773-32-9 / 4-(2-aminoethyl)-3-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-1H-imidazole-2-thione;hydrochloride
Basic Information
CAS
677773-32-9
Multi CAS
Yes
Molecular Formula
C14H16CLF2N3OS
Molecular Weight
347.800000
Exact Mass
347.067067
InChI
InChI=1S/C14H15F2N3OS.ClH/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21;/h3,5-6,11H,1-2,4,7,17H2,(H,18,21);1H/t11-;/m1./s1
InChIKey
CKRDOSZCFINPAD-RFVHGSKJSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
84.22
TPSA
55.97
LogP / Solubility
WLOGP
2.92
MLOGP
2.59
XLogP3
2.92
Consensus LogP
2.81
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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