CAS RN: 1354037-26-5
KH CB19
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1354037-26-5
- Purity/Analytical Methods: >99.0%
1354037-26-5 / ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methylindole-2-carboxylate
Basic Information
CAS
1354037-26-5
Multi CAS
No
Molecular Formula
C15H13Cl2N3O2
Molecular Weight
338.200000
Exact Mass
337.038482
SMILES
CCOC(=O)C1=C(C2=C(N1C)C(=C(C=C2)Cl)Cl)/C(=C\N)/C#N
InChI
InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
InChIKey
CXJCGSPAPOTTSF-VURMDHGXSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.67
TPSA
81.04
LogP / Solubility
WLOGP
3.48
MLOGP
3.08
XLogP3
3.1
Consensus LogP
3.22
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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