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CAS 1276553-09-3 PF-4989216 molecular structure lightbox
CAS RN: 1276553-09-3

PF-4989216

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260121 5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1276553-09-3
  • Purity/Analytical Methods: >99.0%
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1276553-09-3 / 4-(4-cyano-2-fluorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

Standard CAS: 1276553-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1276553-09-3
Multi CAS
No
Molecular Formula
C18H13FN6OS
Molecular Weight
380.400000
Exact Mass
380.085558
SMILES
C1COCCN1C2=C(C(=C(S2)C3=NC=NN3)C4=C(C=C(C=C4)C#N)F)C#N
InChI
InChI=1S/C18H13FN6OS/c19-14-7-11(8-20)1-2-12(14)15-13(9-21)18(25-3-5-26-6-4-25)27-16(15)17-22-10-23-24-17/h1-2,7,10H,3-6H2,(H,22,23,24)
InChIKey
MUENOTXSRZEFJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
97.55
TPSA
101.62

LogP / Solubility

WLOGP
2.92
MLOGP
2.59
XLogP3
2.6
Consensus LogP
2.7
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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)
-2.97

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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