CAS RN: 1021868-90-5
AGN 192403 hydrochloride
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1021868-90-5
- Purity/Analytical Methods: >99.0%
1021868-90-5 / 3-propan-2-ylbicyclo[2.2.1]heptan-2-amine;hydrochloride
Basic Information
CAS
1021868-90-5
Multi CAS
No
Molecular Formula
C10H20ClN
Molecular Weight
189.720000
Exact Mass
189.128427
SMILES
CC(C)C1C2CCC(C2)C1N.Cl
InChI
InChI=1S/C10H19N.ClH/c1-6(2)9-7-3-4-8(5-7)10(9)11;/h6-10H,3-5,11H2,1-2H3;1H
InChIKey
KSTGYMXUFHCTSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.38
TPSA
26.02
LogP / Solubility
WLOGP
2.44
MLOGP
2.14
XLogP3
2.44
Consensus LogP
2.34
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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