CAS RN: 1808094-07-6
PF-06471553
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1808094-07-6
- Purity/Analytical Methods: >99.0%
1808094-07-6 / N-(2-cyclobutyltriazol-4-yl)-2-[2-(3-methoxyphenyl)acetyl]-1,3-dihydroisoindole-5-sulfonamide
Basic Information
CAS
1808094-07-6
Multi CAS
No
Molecular Formula
C23H25N5O4S
Molecular Weight
467.500000
Exact Mass
467.162725
SMILES
COC1=CC=CC(=C1)CC(=O)N2CC3=C(C2)C=C(C=C3)S(=O)(=O)NC4=NN(N=C4)C5CCC5
InChI
InChI=1S/C23H25N5O4S/c1-32-20-7-2-4-16(10-20)11-23(29)27-14-17-8-9-21(12-18(17)15-27)33(30,31)26-22-13-24-28(25-22)19-5-3-6-19/h2,4,7-10,12-13,19H,3,5-6,11,14-15H2,1H3,(H,25,26)
InChIKey
GRXCLNMCJWKTAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
121.11
TPSA
106.42
LogP / Solubility
WLOGP
2.9
MLOGP
2.58
XLogP3
2.3
Consensus LogP
2.59
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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