CAS RN: 18679-90-8
Hopantenic
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS18679-90-8
- Purity/Analytical Methods: >99.0%
18679-90-8 / 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
Basic Information
CAS
18679-90-8
Multi CAS
No
Molecular Formula
C10H19NO5
Molecular Weight
233.260000
Exact Mass
233.126323
SMILES
CC(C)(CO)[C@H](C(=O)NCCCC(=O)O)O
InChI
InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1
InChIKey
SBBDHANTMHIRGW-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
56.75
TPSA
106.86
LogP / Solubility
WLOGP
-0.65
MLOGP
-0.57
XLogP3
-0.7
Consensus LogP
-0.64
Log S (ESOL)
-0.41
Class (ESOL)
Very soluble
Log S (Ali)
-1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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