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CAS 1313730-14-1 Teijin compound 1 molecular structure lightbox
CAS RN: 1313730-14-1

Teijin compound 1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250102 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1313730-14-1
  • Purity/Analytical Methods: >99.0%
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1313730-14-1 / N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride

Standard CAS: 1313730-14-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313730-14-1
Multi CAS
No
Molecular Formula
C21H22Cl2F3N3O2
Molecular Weight
476.300000
Exact Mass
475.104117
SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=C(C=C3)Cl.Cl
InChI
InChI=1S/C21H21ClF3N3O2.ClH/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25;/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29);1H/t18-;/m1./s1
InChIKey
PGUQBBISBKGQDC-GMUIIQOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.3
TPSA
61.44

LogP / Solubility

WLOGP
3.9
MLOGP
3.47
XLogP3
3.9
Consensus LogP
3.76
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86

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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