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CAS 1599440-33-1 Dxd molecular structure lightbox
CAS RN: 1599440-33-1

Dxd

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Batchno.20251028 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1599440-33-1
  • Purity/Analytical Methods: >99.0%
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1599440-33-1 / N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide

Standard CAS: 1599440-33-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1599440-33-1
Multi CAS
No
Molecular Formula
C26H24FN3O6
Molecular Weight
493.500000
Exact Mass
493.164914
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CO)O
InChI
InChI=1S/C26H24FN3O6/c1-3-26(35)15-6-19-23-13(8-30(19)24(33)14(15)10-36-25(26)34)22-17(28-20(32)9-31)5-4-12-11(2)16(27)7-18(29-23)21(12)22/h6-7,17,31,35H,3-5,8-10H2,1-2H3,(H,28,32)/t17-,26-/m0/s1
InChIKey
PLXLYXLUCNZSAA-QLXKLKPCSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
3
Molar refractivity
125.51
TPSA
130.75

LogP / Solubility

WLOGP
1.62
MLOGP
1.46
Consensus LogP
1.03
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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