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CAS 1434635-54-7 ND-630 molecular structure lightbox
CAS RN: 1434635-54-7

ND-630

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  • Product code: starshine_CAS1434635-54-7
  • Purity/Analytical Methods: >99.0%
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1434635-54-7 / 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

Standard CAS: 1434635-54-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1434635-54-7
Multi CAS
No
Molecular Formula
C28H31N3O8S
Molecular Weight
569.600000
Exact Mass
569.183186
SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
InChI
InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1
InChIKey
ZZWWXIBKLBMSCS-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
20
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
1
Molar refractivity
148.2
TPSA
135.02

LogP / Solubility

WLOGP
3.95
MLOGP
3.52
XLogP3
3.2
Consensus LogP
3.56
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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