CAS RN: 19186-33-5
ARISTEROMYCIN
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS19186-33-5
- Purity/Analytical Methods: >99.0%
19186-33-5 / (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
Basic Information
CAS
19186-33-5
Multi CAS
No
Molecular Formula
C11H15N5O3
Molecular Weight
265.270000
Exact Mass
265.117489
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO
InChI
InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
InChIKey
UGRNVLGKAGREKS-GCXDCGAKSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
65.98
TPSA
130.31
LogP / Solubility
WLOGP
-1.32
MLOGP
-1.15
XLogP3
-0.5
Consensus LogP
-0.99
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.53
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-5.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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