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CAS 361979-40-0 PCS1055 dihydrochloride molecular structure lightbox
CAS RN: 361979-40-0

PCS1055 dihydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250507 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS361979-40-0
  • Purity/Analytical Methods: >99.0%
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361979-40-0 / N-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-amine;dihydrochloride

Standard CAS: 361979-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
361979-40-0
Multi CAS
No
Molecular Formula
C27H34CL2N4
Molecular Weight
485.500000
Exact Mass
484.216053
InChI
InChI=1S/C27H32N4.2ClH/c1-2-7-22(8-3-1)20-31-17-14-21(15-18-31)13-16-28-26-19-24-11-6-10-23-9-4-5-12-25(23)27(24)30-29-26;;/h1-5,7-9,12,19,21H,6,10-11,13-18,20H2,(H,28,29);2*1H
InChIKey
VSCSFYDNGYAWKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
141.54
TPSA
41.05

LogP / Solubility

WLOGP
6.19
MLOGP
5.48
XLogP3
6.19
Consensus LogP
5.95
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.67
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)
-1.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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