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CAS 517-66-8 Dicentrin molecular structure lightbox
CAS RN: 517-66-8

Dicentrin

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  • Product code: starshine_CAS517-66-8
  • Purity/Analytical Methods: >99.0%
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517-66-8 / (12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene

Standard CAS: 517-66-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
517-66-8
Multi CAS
Yes
Molecular Formula
C20H21NO4
Molecular Weight
339.400000
Exact Mass
339.147058
InChI
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
InChIKey
YJWBWQWUHVXPNC-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
93.88
TPSA
40.16

LogP / Solubility

WLOGP
3.18
MLOGP
2.82
XLogP3
3.2
Consensus LogP
3.07
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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