CAS RN: 38204-31-8
RAFT dithiobenzoate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS38204-31-8
- Purity/Analytical Methods: >99.0%
38204-31-8 / 2-(4-methoxybenzenecarbothioyl)sulfanylacetic acid
Basic Information
CAS
38204-31-8
Multi CAS
No
Molecular Formula
C10H10O3S2
Molecular Weight
242.300000
Exact Mass
242.007137
InChI
InChI=1S/C10H10O3S2/c1-13-8-4-2-7(3-5-8)10(14)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
InChIKey
OYGMVZNPQIMDSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.79
TPSA
46.53
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2.5
Consensus LogP
2.21
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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