CAS RN: 509-24-0

songorine

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  • Product code: starshine_CAS509-24-0
  • Purity/Analytical Methods: >99.0%
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509-24-0 / 11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one

Standard CAS: 509-24-0 Multi CAS: Yes

Basic Information

CAS
509-24-0
Multi CAS
Yes
Molecular Formula
C22H31NO3
Molecular Weight
357.500000
Exact Mass
357.230394
InChI
InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3
InChIKey
CBOSLVQFGANWTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
97.21
TPSA
60.77

LogP / Solubility

WLOGP
2
MLOGP
1.78
XLogP3
1.1
Consensus LogP
1.63
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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