CAS RN: 31897-80-0
1-(2-Methylaminopropyl)-2-phenyladamantane hydrochloride
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS31897-80-0
- Purity/Analytical Methods: >99.0%
31897-80-0 / N-methyl-1-(2-phenyl-1-adamantyl)propan-2-amine;hydrochloride
Basic Information
CAS
31897-80-0
Multi CAS
Yes
Molecular Formula
C20H30CLN
Molecular Weight
319.900000
Exact Mass
319.206678
InChI
InChI=1S/C20H29N.ClH/c1-14(21-2)11-20-12-15-8-16(13-20)10-18(9-15)19(20)17-6-4-3-5-7-17;/h3-7,14-16,18-19,21H,8-13H2,1-2H3;1H
InChIKey
DREPSSCSPHCHTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
95.56
TPSA
12.03
LogP / Solubility
WLOGP
5.02
MLOGP
4.43
XLogP3
5.02
Consensus LogP
4.82
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5
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