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CAS 474012-90-3 CAL-130 molecular structure lightbox
CAS RN: 474012-90-3

CAL-130

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS474012-90-3
  • Purity/Analytical Methods: >99.0%
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474012-90-3 / 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

Standard CAS: 474012-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
474012-90-3
Multi CAS
No
Molecular Formula
C23H22N8O
Molecular Weight
426.500000
Exact Mass
426.191657
InChI
InChI=1S/C23H22N8O/c1-12-7-4-5-10-16(12)31-21(28-15-9-6-8-13(2)17(15)22(31)32)14(3)27-20-18-19(26-11-25-18)29-23(24)30-20/h4-11,14H,1-3H3,(H4,24,25,26,27,29,30)
InChIKey
PUYVJBBSBPUKBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
25
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
124.95
TPSA
127.4

LogP / Solubility

WLOGP
3.42
MLOGP
3.04
XLogP3
3.4
Consensus LogP
3.29
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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