CAS RN: 856436-16-3
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS856436-16-3
- Purity/Analytical Methods: >99.0%
856436-16-3 / methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
Basic Information
CAS
856436-16-3
Multi CAS
Yes
Molecular Formula
C19H17N3O4S
Molecular Weight
383.400000
Exact Mass
383.093977
InChI
InChI=1S/C18H13N3O.CH4O3S/c22-18-16(10-14-4-2-8-20-14)15-9-12(5-6-17(15)21-18)13-3-1-7-19-11-13;1-5(2,3)4/h1-11,20H,(H,21,22);1H3,(H,2,3,4)/b16-10-;
InChIKey
ZUDPNBZMAJGYTE-HYMQDMCPSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
104.44
TPSA
112.15
LogP / Solubility
WLOGP
3.07
MLOGP
2.73
XLogP3
3.07
Consensus LogP
2.96
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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
Yes
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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