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CAS 19775-48-5 Daphmacrine molecular structure lightbox
CAS RN: 19775-48-5

Daphmacrine

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Batchno.20260612 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS19775-48-5
  • Purity/Analytical Methods: >99.0%
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19775-48-5 / [(1S,2S,5S,8R)-1,5-dimethyl-8-[2-[(1S,2R,3S,7R,10S,13S,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]ethyl]-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl] acetate

Standard CAS: 19775-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19775-48-5
Multi CAS
No
Molecular Formula
C32H49NO4
Molecular Weight
511.700000
Exact Mass
511.366159
SMILES
CC(C)[C@H]1CC[C@]2([C@@H]3CC[C@]45CCC[C@H]4[C@]2([C@H]1N5C3)CC[C@H]6[C@@]7(CC[C@@H]([C@]6(C(=O)O7)C)OC(=O)C)C)C
InChI
InChI=1S/C32H49NO4/c1-19(2)22-10-14-28(4)21-9-16-31-13-7-8-24(31)32(28,26(22)33(31)18-21)17-11-23-29(5)15-12-25(36-20(3)34)30(23,6)27(35)37-29/h19,21-26H,7-18H2,1-6H3/t21-,22-,23+,24-,25+,26+,28+,29+,30+,31-,32+/m1/s1
InChIKey
HHUKBFWZEBQMEU-GDGAKTGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.94
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
141.51
TPSA
55.84

LogP / Solubility

WLOGP
6.14
MLOGP
5.44
XLogP3
6.3
Consensus LogP
5.96
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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