CAS RN: 552325-16-3
A-443654
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10 package records9 with current stock2 grade groups
- Product code: starshine_CAS552325-16-3
- Purity/Analytical Methods: >99.0%
552325-16-3 / (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
Basic Information
CAS
552325-16-3
Multi CAS
Yes
Molecular Formula
C24H23N5O
Molecular Weight
397.500000
Exact Mass
397.190260
InChI
InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
InChIKey
YWTBGJGMTBHQTM-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
119.53
TPSA
92.61
LogP / Solubility
WLOGP
4.36
MLOGP
3.86
XLogP3
3.7
Consensus LogP
3.97
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble
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)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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- Purity/Analytical method: >99.0%
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