CAS RN: 2647442-13-3
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2647442-13-3
- Purity/Analytical Methods: >99.0%
2647442-13-3 / [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
Basic Information
CAS
2647442-13-3
Multi CAS
No
Molecular Formula
C24H31N5O7
Molecular Weight
501.500000
Exact Mass
501.222348
SMILES
CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)OC(=O)C(C)C)OC(=O)C(C)C
InChI
InChI=1S/C24H31N5O7/c1-12(2)21(30)33-9-16-18(34-22(31)13(3)4)19(35-23(32)14(5)6)24(10-25,36-16)17-8-7-15-20(26)27-11-28-29(15)17/h7-8,11-14,16,18-19H,9H2,1-6H3,(H2,26,27,28)/t16-,18-,19-,24+/m1/s1
InChIKey
RVSSLHFYCSUAHY-JQGROFRJSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
1
Molar refractivity
124.8
TPSA
168.13
LogP / Solubility
WLOGP
1.76
MLOGP
1.59
XLogP3
2.3
Consensus LogP
1.88
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.53
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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