CAS RN: 69768-97-4
4-(3′,4′-dimethoxyphenyl)but-3-en-1-ol
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- Product code: starshine_CAS69768-97-4
- Purity/Analytical Methods: >99.0%
69768-97-4 / 4-(3,4-dimethoxyphenyl)but-3-en-1-ol
Basic Information
CAS
69768-97-4
Multi CAS
Yes
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
InChI
InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3/b5-3+
InChIKey
HJXARZMWFOEQTO-HWKANZROSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.28
TPSA
38.69
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
1.7
Consensus LogP
1.88
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.36
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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
