CAS RN: 55726-47-1
Enocitabine
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS55726-47-1
- Purity/Analytical Methods: >99.0%
55726-47-1 / N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]docosanamide
Basic Information
CAS
55726-47-1
Multi CAS
Yes
Molecular Formula
C31H55N3O6
Molecular Weight
565.800000
Exact Mass
565.409086
InChI
InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1
InChIKey
SAMRUMKYXPVKPA-VFKOLLTISA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.84
Rotatable bonds
23
H-bond acceptors
8
H-bond donors
4
Molar refractivity
158.15
TPSA
133.91
LogP / Solubility
WLOGP
5.62
MLOGP
4.99
XLogP3
9.2
Consensus LogP
6.6
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.76
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.18
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
6
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