CAS RN: 1359963-68-0
4-amino-5-(3-(isopropylamino)-2,2-dimethyl-3-oxopropoxy)-2-methylquinoline-3-carboxylicacid
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- Product code: starshine_CAS1359963-68-0
- Purity/Analytical Methods: >99.0%
1359963-68-0 / 4-amino-5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-2-methylquinoline-3-carboxylic acid
Basic Information
CAS
1359963-68-0
Multi CAS
No
Molecular Formula
C19H25N3O4
Molecular Weight
359.400000
Exact Mass
359.184506
SMILES
CC1=C(C(=C2C(=N1)C=CC=C2OCC(C)(C)C(=O)NC(C)C)N)C(=O)O
InChI
InChI=1S/C19H25N3O4/c1-10(2)21-18(25)19(4,5)9-26-13-8-6-7-12-15(13)16(20)14(17(23)24)11(3)22-12/h6-8,10H,9H2,1-5H3,(H2,20,22)(H,21,25)(H,23,24)
InChIKey
RHXLOOCFQPJWBW-UHFFFAOYSA-N
Physical Properties
Physical Description
Off-white solid, Lightly milky aroma
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
100.41
TPSA
114.54
LogP / Solubility
WLOGP
2.75
MLOGP
2.44
XLogP3
2.9
Consensus LogP
2.7
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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