CAS RN: 910487-58-0
BAY 60-6583
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS910487-58-0
- Purity/Analytical Methods: >99.0%
910487-58-0 / 2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
Basic Information
CAS
910487-58-0
Multi CAS
Yes
Molecular Formula
C19H17N5O2S
Molecular Weight
379.400000
Exact Mass
379.110296
InChI
InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)
InChIKey
ZTYHZMAZUWOXNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
101.65
TPSA
138.81
LogP / Solubility
WLOGP
2.44
MLOGP
2.17
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
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)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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