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CAS 1914148-52-9 2-(Adamantan-1-yl)-4-methyl-1H-pyrrole molecular structure lightbox
CAS RN: 1914148-52-9

2-(Adamantan-1-yl)-4-methyl-1H-pyrrole

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Batchno.20260101 250mg Out of stock Inquiry
  • Product code: LINA897605
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1914148-52-9 / 2-(1-adamantyl)-4-methyl-1H-pyrrole

Standard CAS: 1914148-52-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1914148-52-9
Multi CAS
No
Molecular Formula
C15H21N
Molecular Weight
215.330000
Exact Mass
215.167400
SMILES
CC1=CNC(=C1)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C15H21N/c1-10-2-14(16-9-10)15-6-11-3-12(7-15)5-13(4-11)8-15/h2,9,11-13,16H,3-8H2,1H3
InChIKey
SAAUJPCIJVBKHD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
1
H-bond donors
1
Molar refractivity
65.38
TPSA
15.79

LogP / Solubility

WLOGP
3.79
MLOGP
3.34
XLogP3
4
Consensus LogP
3.71
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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