CAS RN: 2380-78-1
Homovanillyl alcohol
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7 package records5 with current stock2 grade groups
- Product code: starshine_CAS2380-78-1
- Purity/Analytical Methods: >99.0%
2380-78-1 / 4-(2-hydroxyethyl)-2-methoxyphenol
Basic Information
CAS
2380-78-1
Multi CAS
No
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
SMILES
COC1=C(C=CC(=C1)CCO)O
InChI
InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
InChIKey
XHUBSJRBOQIZNI-UHFFFAOYSA-N
Physical Properties
Melting Point
40 - 42 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.45
TPSA
49.69
LogP / Solubility
WLOGP
0.94
MLOGP
0.82
XLogP3
0.5
Consensus LogP
0.75
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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