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CAS 148868-55-7 ML 10302 molecular structure lightbox
CAS RN: 148868-55-7

ML 10302

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250415 10mg / 25mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS148868-55-7
  • Purity/Analytical Methods: >99.0%
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148868-55-7 / 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate

Standard CAS: 148868-55-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148868-55-7
Multi CAS
No
Molecular Formula
C15H21ClN2O3
Molecular Weight
312.790000
Exact Mass
312.124070
SMILES
COC1=CC(=C(C=C1C(=O)OCCN2CCCCC2)Cl)N
InChI
InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
InChIKey
RVFIAQAAZUEPPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.99
TPSA
64.79

LogP / Solubility

WLOGP
2.57
MLOGP
2.28
XLogP3
2.6
Consensus LogP
2.48
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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