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CAS 15599-45-8 Symetine molecular structure lightbox
CAS RN: 15599-45-8

Symetine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250405 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS15599-45-8
  • Purity/Analytical Methods: >99.0%
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15599-45-8 / N-[[4-[2-[4-[[hexyl(methyl)amino]methyl]phenoxy]ethoxy]phenyl]methyl]-N-methylhexan-1-amine

Standard CAS: 15599-45-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15599-45-8
Multi CAS
No
Molecular Formula
C30H48N2O2
Molecular Weight
468.700000
Exact Mass
468.371579
SMILES
CCCCCCN(C)CC1=CC=C(C=C1)OCCOC2=CC=C(C=C2)CN(C)CCCCCC
InChI
InChI=1S/C30H48N2O2/c1-5-7-9-11-21-31(3)25-27-13-17-29(18-14-27)33-23-24-34-30-19-15-28(16-20-30)26-32(4)22-12-10-8-6-2/h13-20H,5-12,21-26H2,1-4H3
InChIKey
XVGLWUPIJXJSOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
19
H-bond acceptors
4
Molar refractivity
144.83
TPSA
24.94

LogP / Solubility

WLOGP
7.17
MLOGP
6.34
XLogP3
7.9
Consensus LogP
7.14
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-8.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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