CAS RN: 26833-85-2

HARRINGTONINE

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  • Product code: starshine_CAS26833-85-2
  • Purity/Analytical Methods: >99.0%
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26833-85-2 / 1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate

Standard CAS: 26833-85-2 Multi CAS: No

Basic Information

CAS
26833-85-2
Multi CAS
No
Molecular Formula
C28H37NO9
Molecular Weight
531.600000
Exact Mass
531.246832
SMILES
CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
InChI
InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1
InChIKey
HAVJATCHLFRDHY-KSZYUSJVSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
2
Molar refractivity
134.63
TPSA
123.99

LogP / Solubility

WLOGP
2.19
MLOGP
1.97
XLogP3
0.5
Consensus LogP
1.55
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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