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CAS 133718-30-6 R 80123 molecular structure lightbox
CAS RN: 133718-30-6

R 80123

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS133718-30-6
  • Purity/Analytical Methods: >99.0%
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133718-30-6 / N-cyclohexyl-N-methyl-2-[(Z)-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)-phenylmethylidene]amino]oxyacetamide

Standard CAS: 133718-30-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133718-30-6
Multi CAS
No
Molecular Formula
C26H29N5O3
Molecular Weight
459.500000
Exact Mass
459.227040
SMILES
CN(C1CCCCC1)C(=O)CO/N=C(/C2=CC=CC=C2)\C3=CC4=C(C=C3)N=C5NC(=O)CN5C4
InChI
InChI=1S/C26H29N5O3/c1-30(21-10-6-3-7-11-21)24(33)17-34-29-25(18-8-4-2-5-9-18)19-12-13-22-20(14-19)15-31-16-23(32)28-26(31)27-22/h2,4-5,8-9,12-14,21H,3,6-7,10-11,15-17H2,1H3,(H,27,28,32)/b29-25-
InChIKey
VHDUUXNHZLBGHQ-GNVQSUKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
129.77
TPSA
86.6

LogP / Solubility

WLOGP
3.18
MLOGP
2.83
XLogP3
3.6
Consensus LogP
3.2
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
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)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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