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CAS 8064-90-2 SMZ/TMP molecular structure lightbox
CAS RN: 8064-90-2

SMZ/TMP

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  • Product code: starshine_CAS8064-90-2
  • Purity/Analytical Methods: >99.0%
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8064-90-2 / 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

Standard CAS: 8064-90-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
8064-90-2
Multi CAS
Yes
Molecular Formula
C24H29N7O6S
Molecular Weight
543.600000
Exact Mass
543.190003
InChI
InChI=1S/C14H18N4O3.C10H11N3O3S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-6H,11H2,1H3,(H,12,13)
InChIKey
WZRJTRPJURQBRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
23
Fraction Csp3
0.21
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
4
Molar refractivity
142.66
TPSA
203.73

LogP / Solubility

WLOGP
2.62
MLOGP
2.35
XLogP3
2.62
Consensus LogP
2.53
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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