CAS RN: 714229-20-6
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- Product code: starshine_CAS714229-20-6
- Purity/Analytical Methods: >99.0%
714229-20-6 / (3S)-3-[3-(3-hydroxy-4-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydrate
Basic Information
CAS
714229-20-6
Multi CAS
Yes
Molecular Formula
C24H32N2O8
Molecular Weight
476.500000
Exact Mass
476.215866
InChI
InChI=1S/C24H30N2O7.H2O/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16;/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29);1H2/t18-,19-;/m0./s1
InChIKey
NQQIEOGMDRFTDZ-HLRBRJAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
4
Molar refractivity
124.73
TPSA
165.69
LogP / Solubility
WLOGP
0.84
MLOGP
0.77
XLogP3
0.84
Consensus LogP
0.82
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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