CAS RN: 181065-46-3
p-NH2-Bn-DOTA(B-200)
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS181065-46-3
- Purity/Analytical Methods: >99.0%
181065-46-3 / 2-[6-[(4-aminophenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Basic Information
CAS
181065-46-3
Multi CAS
No
Molecular Formula
C23H35N5O8
Molecular Weight
509.600000
Exact Mass
509.248563
SMILES
C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N)CC(=O)O)CC(=O)O
InChI
InChI=1S/C23H35N5O8/c24-18-3-1-17(2-4-18)11-19-12-27(15-22(33)34)8-7-25(13-20(29)30)5-6-26(14-21(31)32)9-10-28(19)16-23(35)36/h1-4,19H,5-16,24H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKey
VEYDUAGNNSZVTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
5
Molar refractivity
129.78
TPSA
188.18
LogP / Solubility
WLOGP
-1.26
MLOGP
-1.07
XLogP3
-9.2
Consensus LogP
-3.84
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-6.72
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
6
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