CAS RN: 74495-71-9
HOMOVANILLIC ACID-D3
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS74495-71-9
- Purity/Analytical Methods: >99.0%
74495-71-9 / 2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic acid
Basic Information
CAS
74495-71-9
Multi CAS
Yes
Molecular Formula
C9H10O4
Molecular Weight
185.190000
Exact Mass
185.076739
InChI
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/i1D3
InChIKey
QRMZSPFSDQBLIX-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46
TPSA
66.76
LogP / Solubility
WLOGP
1.03
MLOGP
0.9
XLogP3
0.4
Consensus LogP
0.78
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-3.1
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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- Product Code: starshine_CAS74507-62-3
- Purity/Analytical method: >99.0%
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