CAS RN: 19984-46-4
1-(1-ADAMANTYL)PIPERAZINE
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS19984-46-4
- Purity/Analytical Methods: >99.0%
19984-46-4 / 1-(1-adamantyl)piperazine
Basic Information
CAS
19984-46-4
Multi CAS
No
Molecular Formula
C14H24N2
Molecular Weight
220.350000
Exact Mass
220.193949
SMILES
C1CN(CCN1)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C14H24N2/c1-3-16(4-2-15-1)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,15H,1-10H2
InChIKey
DXYGTOJPNHDXRM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.35
TPSA
15.27
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
2.3
Consensus LogP
1.93
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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