CAS RN: 1588440-89-4
10-(Phosphonooxy)decyl methacrylate
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1588440-89-4
- Purity/Analytical Methods: >99.0%
1588440-89-4 / 4-(aminomethyl)-7-methoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride
Basic Information
CAS
1588440-89-4
Multi CAS
No
Molecular Formula
C11H15ClN2O2
Molecular Weight
242.700000
Exact Mass
242.082205
SMILES
COC1=CC2=C(C=C1)C(CC(=O)N2)CN.Cl
InChI
InChI=1S/C11H14N2O2.ClH/c1-15-8-2-3-9-7(6-12)4-11(14)13-10(9)5-8;/h2-3,5,7H,4,6,12H2,1H3,(H,13,14);1H
InChIKey
ARGQJDKNZOLEHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.28
TPSA
64.35
LogP / Solubility
WLOGP
1.5
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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