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CAS 4382-56-3 PERAKINE molecular structure lightbox
CAS RN: 4382-56-3

PERAKINE

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  • Product code: starshine_CAS4382-56-3
  • Purity/Analytical Methods: >99.0%
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4382-56-3 / [(1R,10S,13R,14S,16S,18R)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

Standard CAS: 4382-56-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4382-56-3
Multi CAS
Yes
Molecular Formula
C21H22N2O3
Molecular Weight
350.400000
Exact Mass
350.163043
InChI
InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1
InChIKey
GDXJMOGWONJRHL-FXRWJBKJSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
95.41
TPSA
58.97

LogP / Solubility

WLOGP
2.25
MLOGP
2
XLogP3
1.6
Consensus LogP
1.95
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.05
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
No
Log Kp (skin permeation)
-3.26

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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