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CAS 162831-31-4 IEM 1754 dihydrobroMide molecular structure lightbox
CAS RN: 162831-31-4

IEM 1754 dihydrobroMide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260304 1mg / 5mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS162831-31-4
  • Purity/Analytical Methods: >99.0%
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162831-31-4 / N'-(1-adamantylmethyl)pentane-1,5-diamine;dihydrobromide

Standard CAS: 162831-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162831-31-4
Multi CAS
No
Molecular Formula
C16H32Br2N2
Molecular Weight
412.200000
Exact Mass
412.091170
SMILES
C1C2CC3CC1CC(C2)(C3)CNCCCCCN.Br.Br
InChI
InChI=1S/C16H30N2.2BrH/c17-4-2-1-3-5-18-12-16-9-13-6-14(10-16)8-15(7-13)11-16;;/h13-15,18H,1-12,17H2;2*1H
InChIKey
JMPHTNNJCZDROM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
97.02
TPSA
38.05

LogP / Solubility

WLOGP
4.08
MLOGP
3.61
XLogP3
4.08
Consensus LogP
3.92
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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