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CAS 2125661-90-5 p-NH-Bn-oxo-DO3A molecular structure lightbox
CAS RN: 2125661-90-5

p-NH-Bn-oxo-DO3A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250323 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2125661-90-5
  • Purity/Analytical Methods: >99.0%
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2125661-90-5 / 2-[(9S)-9-[(4-aminophenyl)methyl]-7,10-bis(carboxymethyl)-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid

Standard CAS: 2125661-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2125661-90-5
Multi CAS
No
Molecular Formula
C21H32N4O7
Molecular Weight
452.500000
Exact Mass
452.227099
SMILES
C1CN(C[C@@H](N(CCOCCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N)CC(=O)O
InChI
InChI=1S/C21H32N4O7/c22-17-3-1-16(2-4-17)11-18-12-24(14-20(28)29)6-5-23(13-19(26)27)7-9-32-10-8-25(18)15-21(30)31/h1-4,18H,5-15,22H2,(H,26,27)(H,28,29)(H,30,31)/t18-/m0/s1
InChIKey
ZYGZPYXXYYEJPI-SFHVURJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
116.53
TPSA
156.87

LogP / Solubility

WLOGP
-0.63
MLOGP
-0.52
XLogP3
-6.7
Consensus LogP
-2.62
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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