CAS RN: 1578245-44-9
BOS-172722
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9 package records7 with current stock2 grade groups
- Product code: starshine_CAS1578245-44-9
- Purity/Analytical Methods: >99.0%
1578245-44-9 / 8-N-(2,2-dimethylpropyl)-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
Basic Information
CAS
1578245-44-9
Multi CAS
No
Molecular Formula
C24H30N8O
Molecular Weight
446.500000
Exact Mass
446.254258
SMILES
CCOC1=C(C=CC(=C1)C2=NN=CN2C)NC3=NC=C4C=C(N=C(C4=N3)NCC(C)(C)C)C
InChI
InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
InChIKey
SGWLRDAOCLITOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
130.91
TPSA
102.67
LogP / Solubility
WLOGP
4.73
MLOGP
4.19
XLogP3
4.3
Consensus LogP
4.41
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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