![CAS 1262036-49-6 N-[3-[(4aS,7aS)-2-Amino-5,7-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(4aH)-yl]-4-fluorophenyl]-5-fluoro-2-pyridinecarboxamide hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1262036-49-6.gif)
CAS RN: 1262036-49-6
N-[3-[(4aS,7aS)-2-Amino-5,7-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(4aH)-yl]-4-fluorophenyl]-5-fluoro-2-pyridinecarboxamide hydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1262036-49-6
- Purity/Analytical Methods: >99.0%
1262036-49-6 / N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide;hydrochloride
Basic Information
CAS
1262036-49-6
Multi CAS
No
Molecular Formula
C18H17ClF2N4O2S
Molecular Weight
426.900000
Exact Mass
426.072881
SMILES
C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N.Cl
InChI
InChI=1S/C18H16F2N4O2S.ClH/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18;/h1-6,10H,7-9H2,(H2,21,24)(H,23,25);1H/t10-,18-;/m0./s1
InChIKey
JHHMCINLHBUFHB-GHDSXOKHSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
105.86
TPSA
89.6
LogP / Solubility
WLOGP
2.94
MLOGP
2.61
XLogP3
2.94
Consensus LogP
2.83
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
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)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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