CAS RN: 596093-98-0
Lepidiline A
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS596093-98-0
- Purity/Analytical Methods: >99.0%
596093-98-0 / 1,3-dibenzyl-4,5-dimethylimidazol-1-ium chloride
Basic Information
CAS
596093-98-0
Multi CAS
Yes
Molecular Formula
C19H21CLN2
Molecular Weight
312.800000
Exact Mass
312.139326
InChI
InChI=1S/C19H21N2.ClH/c1-16-17(2)21(14-19-11-7-4-8-12-19)15-20(16)13-18-9-5-3-6-10-18;/h3-12,15H,13-14H2,1-2H3;1H/q+1;/p-1
InChIKey
ZATWGHMQWRXUNZ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
85.19
TPSA
8.81
LogP / Solubility
WLOGP
0.49
MLOGP
0.45
XLogP3
0.49
Consensus LogP
0.48
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-4.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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