CAS RN: 162112-35-8
NEURODYE GH4-64
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS162112-35-8
- Purity/Analytical Methods: >99.0%
162112-35-8 / 3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
Basic Information
CAS
162112-35-8
Multi CAS
No
Molecular Formula
C30H45Br2N3
Molecular Weight
607.500000
Exact Mass
607.195970
SMILES
CCN(CC)C1=CC=C(C=C1)/C=C/C=C/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]
InChI
InChI=1S/C30H45N3.2BrH/c1-6-32(7-2)30-20-18-28(19-21-30)16-13-11-12-14-17-29-22-25-31(26-23-29)24-15-27-33(8-3,9-4)10-5;;/h11-14,16-23,25-26H,6-10,15,24,27H2,1-5H3;2*1H/q+2;;/p-2
InChIKey
AFVSZGYRRUMOFH-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
14
H-bond acceptors
1
Molar refractivity
145.22
TPSA
7.12
LogP / Solubility
WLOGP
0.38
MLOGP
0.38
XLogP3
0.38
Consensus LogP
0.38
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly 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)
-6.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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