CAS RN: 2102501-84-6
Ketohexokinase inhibitor 1
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS2102501-84-6
- Purity/Analytical Methods: >99.0%
2102501-84-6 / 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
Basic Information
CAS
2102501-84-6
Multi CAS
No
Molecular Formula
C16H19F3N4O2
Molecular Weight
356.340000
Exact Mass
356.146010
SMILES
C[C@H]1CCN1C2=NC(=CC(=N2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F
InChI
InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9?,10-,11+/m0/s1
InChIKey
MDUYWDNWFXSMJJ-OFLUOSHYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.39
TPSA
69.56
LogP / Solubility
WLOGP
2.25
MLOGP
2
XLogP3
2.4
Consensus LogP
2.22
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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