CAS RN: 2173232-79-4
LOM612
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2173232-79-4
- Purity/Analytical Methods: >99.0%
2173232-79-4 / 3-(dimethylamino)benzo[f][1,2]benzothiazole-4,9-dione
Basic Information
CAS
2173232-79-4
Multi CAS
No
Molecular Formula
C13H10N2O2S
Molecular Weight
258.300000
Exact Mass
258.046299
SMILES
CN(C)C1=NSC2=C1C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C13H10N2O2S/c1-15(2)13-9-10(16)7-5-3-4-6-8(7)11(17)12(9)18-14-13/h3-6H,1-2H3
InChIKey
LMNFZYAIQJKFFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
69.75
TPSA
50.27
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
2.7
Consensus LogP
2.14
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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