CAS RN: 206757-32-6
pedatisectine F
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS206757-32-6
- Purity/Analytical Methods: >99.0%
206757-32-6 / 1-(6-methylpyrazin-2-yl)butane-1,2,3,4-tetrol
Basic Information
CAS
206757-32-6
Multi CAS
No
Molecular Formula
C9H14N2O4
Molecular Weight
214.220000
Exact Mass
214.095357
SMILES
CC1=CN=CC(=N1)C(C(C(CO)O)O)O
InChI
InChI=1S/C9H14N2O4/c1-5-2-10-3-6(11-5)8(14)9(15)7(13)4-12/h2-3,7-9,12-15H,4H2,1H3
InChIKey
JHZAQNFLUSEYDA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
50.83
TPSA
106.7
LogP / Solubility
WLOGP
-1.47
MLOGP
-1.29
XLogP3
-2.6
Consensus LogP
-1.79
Log S (ESOL)
-0.28
Class (ESOL)
Very soluble
Log S (Ali)
-0.26
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
Class (SILICOS-IT)
Very 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)
-5.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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