![CAS 151852-61-8 rel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxyMethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/151852-61-8.gif)
CAS RN: 151852-61-8
rel-10-[(1R,2S)-2,3-Dihydroxy-1-(hydroxyMethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS151852-61-8
- Purity/Analytical Methods: >99.0%
151852-61-8 / 2-[4,10-bis(carboxymethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Basic Information
CAS
151852-61-8
Multi CAS
No
Molecular Formula
C18H34N4O9
Molecular Weight
450.500000
Exact Mass
450.232579
SMILES
C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)[C@H](CO)[C@@H](CO)O)CC(=O)O
InChI
InChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/t14-,15-/m1/s1
InChIKey
JZNZSKXIEDHOBD-HUUCEWRRSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.83
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
6
Molar refractivity
107.77
TPSA
185.55
LogP / Solubility
WLOGP
-3.82
MLOGP
-3.34
XLogP3
-9.8
Consensus LogP
-5.65
Log S (ESOL)
0.44
Class (ESOL)
Highly soluble
Log S (Ali)
-0.49
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.61
Class (SILICOS-IT)
Very 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)
-8.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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- CAS RN: 151870-74-5
- Product Code: starshine_CAS151870-74-5
- Purity/Analytical method: >99.0%
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