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CAS 1404095-34-6 CCT 244747 molecular structure lightbox
CAS RN: 1404095-34-6

CCT 244747

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260527 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1404095-34-6
  • Purity/Analytical Methods: >99.0%
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1404095-34-6 / 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[4-methoxy-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyrazine-2-carbonitrile

Standard CAS: 1404095-34-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404095-34-6
Multi CAS
No
Molecular Formula
C20H24N8O2
Molecular Weight
408.500000
Exact Mass
408.202222
SMILES
C[C@H](CN(C)C)OC1=NC(=CN=C1C#N)NC2=NC=C(C(=C2)OC)C3=CN(N=C3)C
InChI
InChI=1S/C20H24N8O2/c1-13(11-27(2)3)30-20-16(7-21)22-10-19(26-20)25-18-6-17(29-5)15(9-23-18)14-8-24-28(4)12-14/h6,8-10,12-13H,11H2,1-5H3,(H,23,25,26)/t13-/m1/s1
InChIKey
IENLGMOXAQMNEH-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
1
Molar refractivity
111.66
TPSA
114.01

LogP / Solubility

WLOGP
2.22
MLOGP
1.98
XLogP3
1.7
Consensus LogP
1.97
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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