CAS RN: 3698-28-0
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS3698-28-0
- Purity/Analytical Methods: >99.0%
3698-28-0 / 1-methoxy-2-prop-2-enylbenzene
Basic Information
CAS
3698-28-0
Multi CAS
Yes
Molecular Formula
C10H12O
Molecular Weight
148.200000
Exact Mass
148.088815
InChI
InChI=1S/C10H12O/c1-3-6-9-7-4-5-8-10(9)11-2/h3-5,7-8H,1,6H2,2H3
InChIKey
BCINBJDCXBFCDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
46.9
TPSA
9.23
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
3.5
Consensus LogP
2.68
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately 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)
-1.9
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
1.5
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- Product Code: starshine_CAS3699-18-1
- Purity/Analytical method: >99.0%
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