CAS RN: 30374-01-7
ISOOCTYL 3-MERCAPTOPROPIONATE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS30374-01-7
- Purity/Analytical Methods: >99.0%
30374-01-7 / 6-methylheptyl 3-sulfanylpropanoate
Basic Information
CAS
30374-01-7
Multi CAS
No
Molecular Formula
C11H22O2S
Molecular Weight
218.360000
Exact Mass
218.134051
InChI
InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3
InChIKey
ZHUWXKIPGGZNJW-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.74
TPSA
26.3
LogP / Solubility
WLOGP
3.07
MLOGP
2.7
XLogP3
3.5
Consensus LogP
3.09
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly 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)
-1.88
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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