CAS RN: 383124-82-1
YE-120
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- Product code: starshine_CAS383124-82-1
- Purity/Analytical Methods: >99.0%
383124-82-1 / 2-[3-cyano-5-(3,4-dichlorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
Basic Information
CAS
383124-82-1
Multi CAS
No
Molecular Formula
C16H9CL2N3O
Molecular Weight
330.200000
Exact Mass
329.012267
InChI
InChI=1S/C16H9Cl2N3O/c1-9-12(8-21)15(10(6-19)7-20)22-16(9,2)11-3-4-13(17)14(18)5-11/h3-5H,1-2H3
InChIKey
RSWZFAPYKOARNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
81.46
TPSA
80.6
LogP / Solubility
WLOGP
4.38
MLOGP
3.87
XLogP3
3
Consensus LogP
3.75
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
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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