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CAS 1416446-43-9 Dabigatran Etexilate iMpurity C4 molecular structure lightbox
CAS RN: 1416446-43-9

Dabigatran Etexilate iMpurity C4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250216 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1416446-43-9
  • Purity/Analytical Methods: >99.0%
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1416446-43-9 / ethyl 3-[[2-[[4-(N-butoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

Standard CAS: 1416446-43-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416446-43-9
Multi CAS
No
Molecular Formula
C32H37N7O5
Molecular Weight
599.700000
Exact Mass
599.285617
SMILES
CCCCOC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4
InChI
InChI=1S/C32H37N7O5/c1-4-6-19-44-32(42)37-30(33)22-10-13-24(14-11-22)35-21-28-36-25-20-23(12-15-26(25)38(28)3)31(41)39(18-16-29(40)43-5-2)27-9-7-8-17-34-27/h7-15,17,20,35H,4-6,16,18-19,21H2,1-3H3,(H2,33,37,42)
InChIKey
WJPQOZUUJHIDCH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
13
H-bond acceptors
10
H-bond donors
3
Molar refractivity
167.87
TPSA
151.53

LogP / Solubility

WLOGP
5.03
MLOGP
4.48
XLogP3
4.2
Consensus LogP
4.57
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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