CAS RN: 820957-38-8
Retosiban
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS820957-38-8
- Purity/Analytical Methods: >99.0%
820957-38-8 / (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
Basic Information
CAS
820957-38-8
Multi CAS
Yes
Molecular Formula
C27H34N4O5
Molecular Weight
494.600000
Exact Mass
494.252920
InChI
InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
InChIKey
PLVGDGRBPMVYPB-FDUHJNRSSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
11
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
130.74
TPSA
104.98
LogP / Solubility
WLOGP
2.04
MLOGP
1.83
XLogP3
2.6
Consensus LogP
2.16
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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