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CAS 865609-72-9 Takeda103A molecular structure lightbox
CAS RN: 865609-72-9

Takeda103A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS865609-72-9
  • Purity/Analytical Methods: >99.0%
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865609-72-9 / N-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

Standard CAS: 865609-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
865609-72-9
Multi CAS
No
Molecular Formula
C24F2H23N7O
Molecular Weight
463.500000
Exact Mass
463.193215
InChI
InChI=1S/C24H23F2N7O/c1-2-11-33-22(31-32-23(33)21-9-10-27-15-30-21)14-28-17-6-3-5-16(12-17)24(34)29-13-18-19(25)7-4-8-20(18)26/h3-10,12,15,28H,2,11,13-14H2,1H3,(H,29,34)
InChIKey
VWBSMGFTNCQOMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
23
Fraction Csp3
0.21
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
122.64
TPSA
97.62

LogP / Solubility

WLOGP
3.97
MLOGP
3.52
XLogP3
2.7
Consensus LogP
3.4
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble

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)
-2.73

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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