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CAS 9002-12-4 URICASE molecular structure lightbox
CAS RN: 9002-12-4

URICASE

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  • Product code: starshine_CAS9002-12-4
  • Purity/Analytical Methods: >99.0%
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9002-12-4 / azane;[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

Standard CAS: 9002-12-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
9002-12-4
Multi CAS
Yes
Molecular Formula
C18H26N5O14P
Molecular Weight
567.400000
Exact Mass
567.121388
InChI
InChI=1S/C18H23N4O14P.H3N/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29;/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30);1H3
InChIKey
VPXDHZMLJOJKOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
16
H-bond donors
8
Molar refractivity
121.24
TPSA
299.86

LogP / Solubility

WLOGP
-4.38
MLOGP
-3.81
XLogP3
-4.38
Consensus LogP
-4.19
Log S (ESOL)
-0.3
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.67
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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