CAS RN: 145285-36-5
1-(3-chloropropyl)piperidin-4-ol
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS145285-36-5
- Purity/Analytical Methods: >99.0%
145285-36-5 / 1-(3-chloropropyl)piperidin-4-ol
Basic Information
CAS
145285-36-5
Multi CAS
No
Molecular Formula
C8H16ClNO
Molecular Weight
177.670000
Exact Mass
177.092042
SMILES
C1CN(CCC1O)CCCCl
InChI
InChI=1S/C8H16ClNO/c9-4-1-5-10-6-2-8(11)3-7-10/h8,11H,1-7H2
InChIKey
ADLTVEOBDGHJHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.02
TPSA
23.47
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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