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CAS 1310347-50-2 BACE1-IN-1 molecular structure lightbox
CAS RN: 1310347-50-2

BACE1-IN-1

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250803 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1310347-50-2
  • Purity/Analytical Methods: >99.0%
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1310347-50-2 / N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

Standard CAS: 1310347-50-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1310347-50-2
Multi CAS
No
Molecular Formula
C18H14F3N5O2
Molecular Weight
389.300000
Exact Mass
389.109959
SMILES
C[C@]1(C(COC(=N1)N)(F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
InChI
InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1
InChIKey
DVMUZHLUMHPCGZ-QGZVFWFLSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
93.18
TPSA
113.39

LogP / Solubility

WLOGP
2.54
MLOGP
2.26
XLogP3
1.7
Consensus LogP
2.17
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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