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CAS 152886-85-6 5-propylamino-5,6-dihydro-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one molecular structure lightbox
CAS RN: 152886-85-6

5-propylamino-5,6-dihydro-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS152886-85-6
  • Purity/Analytical Methods: >99.0%
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152886-85-6 / (10R)-10-(propylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

Standard CAS: 152886-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152886-85-6
Multi CAS
No
Molecular Formula
C13H17N3O
Molecular Weight
231.290000
Exact Mass
231.137162
SMILES
CCCN[C@@H]1CC2=C3C(=CC=C2)NC(=O)N3C1
InChI
InChI=1S/C13H17N3O/c1-2-6-14-10-7-9-4-3-5-11-12(9)16(8-10)13(17)15-11/h3-5,10,14H,2,6-8H2,1H3,(H,15,17)/t10-/m1/s1
InChIKey
XTWUNLMHXDDOMD-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.34
TPSA
49.82

LogP / Solubility

WLOGP
1.25
MLOGP
1.11
XLogP3
1.3
Consensus LogP
1.22
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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