CAS RN: 1072-93-1
GOITRINE
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7 package records5 with current stock3 grade groups
- Product code: starshine_CAS1072-93-1
- Purity/Analytical Methods: >99.0%
1072-93-1 / (5R)-5-ethenyl-1,3-oxazolidine-2-thione
Epigoitrin | (R)-Goitrin | D-Goitrin
Basic Information
CAS
1072-93-1
Multi CAS
Yes
Molecular Formula
C5H7NOS
Molecular Weight
129.180000
Exact Mass
129.024835
SMILES
C=C[C@@H]1CNC(=S)O1
InChI
InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1
InChIKey
UZQVYLOFLQICCT-SCSAIBSYSA-N
Synonyms
Epigoitrin
(R)-Goitrin
D-Goitrin
(5R)-5-ethenyl-1,3-oxazolidine-2-thione
2-Oxazolidinethione, 5-vinyl-, (R)-
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.67
TPSA
21.26
LogP / Solubility
WLOGP
0.45
MLOGP
0.38
XLogP3
1
Consensus LogP
0.61
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very 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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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