CAS RN: 957060-76-3
4-(2-Carbamothioylhydrazinecarbonyl)phenylboronic acid
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- Product code: starshine_CAS957060-76-3
- Purity/Analytical Methods: >99.0%
957060-76-3 / [4-[(carbamothioylamino)carbamoyl]phenyl]boronic acid
Basic Information
CAS
957060-76-3
Multi CAS
No
Molecular Formula
BC8H10N3O3S
Molecular Weight
239.060000
Exact Mass
239.053593
InChI
InChI=1S/C8H10BN3O3S/c10-8(16)12-11-7(13)5-1-3-6(4-2-5)9(14)15/h1-4,14-15H,(H,11,13)(H3,10,12,16)
InChIKey
NVXNXTLWXKMYHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
5
Molar refractivity
63.65
TPSA
107.61
LogP / Solubility
WLOGP
-2.16
MLOGP
-1.89
XLogP3
-2.16
Consensus LogP
-2.07
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
0.04
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.34
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 957060-84-3
- Product Code: SSC-211289
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