CAS RN: 2244451-48-5
BI-4916
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2244451-48-5
- Purity/Analytical Methods: >99.0%
2244451-48-5 / ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
Basic Information
CAS
2244451-48-5
Multi CAS
No
Molecular Formula
C23H24Cl2N2O6S
Molecular Weight
527.400000
Exact Mass
526.073213
SMILES
CCOC(=O)CS(=O)(=O)C1=CC=C(C=C1)[C@@H](CO)NC(=O)C2=CC3=C(N2C)C=C(C(=C3Cl)Cl)C
InChI
InChI=1S/C23H24Cl2N2O6S/c1-4-33-20(29)12-34(31,32)15-7-5-14(6-8-15)17(11-28)26-23(30)19-10-16-18(27(19)3)9-13(2)21(24)22(16)25/h5-10,17,28H,4,11-12H2,1-3H3,(H,26,30)/t17-/m1/s1
InChIKey
HCDAVCLCBXIYPW-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
130.1
TPSA
114.7
LogP / Solubility
WLOGP
3.59
MLOGP
3.2
XLogP3
3.6
Consensus LogP
3.46
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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