CAS RN: 149719-06-2
RS 23597-190 HYDROCHLORIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS149719-06-2
- Purity/Analytical Methods: >99.0%
149719-06-2 / 3-piperidin-1-ylpropyl 4-amino-5-chloro-2-methoxybenzoate;hydrochloride
Basic Information
CAS
149719-06-2
Multi CAS
No
Molecular Formula
C16H24Cl2N2O3
Molecular Weight
363.300000
Exact Mass
362.116398
SMILES
COC1=CC(=C(C=C1C(=O)OCCCN2CCCCC2)Cl)N.Cl
InChI
InChI=1S/C16H23ClN2O3.ClH/c1-21-15-11-14(18)13(17)10-12(15)16(20)22-9-5-8-19-6-3-2-4-7-19;/h10-11H,2-9,18H2,1H3;1H
InChIKey
QLZLBYYNMGQIAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
94.85
TPSA
64.79
LogP / Solubility
WLOGP
3.39
MLOGP
3
XLogP3
3.39
Consensus LogP
3.26
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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
Yes
Log Kp (skin permeation)
-2.53
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
2.5
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