CAS RN: 57543-67-6
6-CHLORO-2H-CHROMENE-3-CARBONITRILE
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- Product code: starshine_CAS57543-67-6
- Purity/Analytical Methods: >99.0%
57543-67-6 / 6-chloro-2H-chromene-3-carbonitrile
Basic Information
CAS
57543-67-6
Multi CAS
No
Molecular Formula
C10H6CLNO
Molecular Weight
191.610000
Exact Mass
191.013792
InChI
InChI=1S/C10H6ClNO/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-4H,6H2
InChIKey
KHQQZPGTELLAOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
H-bond acceptors
2
Molar refractivity
50.54
TPSA
33.02
LogP / Solubility
WLOGP
2.64
MLOGP
2.32
XLogP3
2.3
Consensus LogP
2.42
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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