CAS RN: 331731-18-1
Unii-fys6T7F842
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS331731-18-1
- Purity/Analytical Methods: >99.0%
331731-18-1 / 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
Basic Information
CAS
331731-18-1
Multi CAS
No
Molecular Formula
C20H22N2O7S
Molecular Weight
434.500000
Exact Mass
434.114772
InChI
InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
InChIKey
BTGNGJJLZOIYID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
108.75
TPSA
138.87
LogP / Solubility
WLOGP
2.25
MLOGP
2.01
XLogP3
3
Consensus LogP
2.42
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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