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CAS 2381268-71-7 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2381268-71-7

INDEX NAME NOT YET ASSIGNED

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  • Product code: starshine_CAS2381268-71-7
  • Purity/Analytical Methods: >99.0%
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2381268-71-7 / [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methoxypropan-2-yl]phosphonic acid

Standard CAS: 2381268-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2381268-71-7
Multi CAS
No
Molecular Formula
C19H29ClN5O9P
Molecular Weight
537.900000
Exact Mass
537.139142
SMILES
COCC(CO)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=NC(=NC(=C3C=N2)NC4CCCC4)Cl)O)O)P(=O)(O)O
InChI
InChI=1S/C19H29ClN5O9P/c1-32-9-19(8-26,35(29,30)31)33-7-12-13(27)14(28)17(34-12)25-16-11(6-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h6,10,12-14,17,26-28H,2-5,7-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19?/m1/s1
InChIKey
BQCRMLSBGAKPFW-RXUYWNQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
9
Fraction Csp3
0.74
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
6
Molar refractivity
121.82
TPSA
201.54

LogP / Solubility

WLOGP
-0.02
MLOGP
0.03
XLogP3
-1.6
Consensus LogP
-0.53
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-6.01

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
5.5

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