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CAS 877773-30-3 1H-IMidazo[1,2-a]iMidazole,2,3,5,6-tetrahydro-2,6-bis(phenylMethyl)-, (2S,6S)- molecular structure lightbox
CAS RN: 877773-30-3

1H-IMidazo[1,2-a]iMidazole,2,3,5,6-tetrahydro-2,6-bis(phenylMethyl)-, (2S,6S)-

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  • Product code: starshine_CAS877773-30-3
  • Purity/Analytical Methods: >99.0%
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877773-30-3 / (2S,6S)-2,6-dibenzyl-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]imidazole

Standard CAS: 877773-30-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
877773-30-3
Multi CAS
Yes
Molecular Formula
C19H21N3
Molecular Weight
291.400000
Exact Mass
291.173548
InChI
InChI=1S/C19H21N3/c1-3-7-15(8-4-1)11-17-13-22-14-18(21-19(22)20-17)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,20,21)/t17-,18-/m0/s1
InChIKey
WPGKFCUFRDEVPU-ROUUACIJSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.01
TPSA
27.63

LogP / Solubility

WLOGP
2.48
MLOGP
2.2
XLogP3
3
Consensus LogP
2.56
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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