CAS RN: 53850-34-3
Thaumatin
Product Availability
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5 package records0 with current stock1 grade group
- Product code: ICTT1144
53850-34-3 / N-[4-(4-cycloheptylpiperazin-1-yl)sulfonylphenyl]acetamide
Basic Information
CAS
53850-34-3
Multi CAS
Yes
Molecular Formula
C19H29N3O3S
Molecular Weight
379.500000
Exact Mass
379.192963
InChI
InChI=1S/C19H29N3O3S/c1-16(23)20-17-8-10-19(11-9-17)26(24,25)22-14-12-21(13-15-22)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,20,23)
InChIKey
IVPOQXWRUMMORK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
102.57
TPSA
69.72
LogP / Solubility
WLOGP
2.67
MLOGP
2.37
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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