CAS RN: 518-17-2

Evodiamine

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  • Product code: starshine_CAS518-17-2
  • Purity/Analytical Methods: >99.0%
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518-17-2 / 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

Standard CAS: 518-17-2 Multi CAS: Yes

Basic Information

CAS
518-17-2
Multi CAS
Yes
Molecular Formula
C19H17N3O
Molecular Weight
303.400000
Exact Mass
303.137162
InChI
InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3
InChIKey
TXDUTHBFYKGSAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.21
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.63
TPSA
39.34

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
3.1
Consensus LogP
3.11
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

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