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CAS 729607-74-3 BMS707035 molecular structure lightbox
CAS RN: 729607-74-3

BMS707035

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  • Product code: starshine_CAS729607-74-3
  • Purity/Analytical Methods: >99.0%
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729607-74-3 / 2-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

Standard CAS: 729607-74-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
729607-74-3
Multi CAS
Yes
Molecular Formula
C17FH19N4O5S
Molecular Weight
410.400000
Exact Mass
410.106019
InChI
InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)
InChIKey
VNIWZCGZPBJWBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
99.08
TPSA
121.6

LogP / Solubility

WLOGP
0.49
MLOGP
0.45
XLogP3
1
Consensus LogP
0.65
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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