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CAS 167354-41-8 (2R)-1-{4-[(1aR,6r,10bS)-1,1-Difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol molecular structure lightbox
CAS RN: 167354-41-8

(2R)-1-{4-[(1aR,6r,10bS)-1,1-Difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250817 1mg In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20260422 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS167354-41-8
  • Purity/Analytical Methods: >99.0%
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167354-41-8 / (2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol

Standard CAS: 167354-41-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
167354-41-8
Multi CAS
No
Molecular Formula
C32H31F2N3O2
Molecular Weight
527.600000
Exact Mass
527.238434
SMILES
C1CN(CCN1C[C@H](COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5[C@H]6[C@H](C6(F)F)C7=CC=CC=C47
InChI
InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1
InChIKey
IHOVFYSQUDPMCN-XAKVHENESA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
22
Fraction Csp3
0.34
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
146.41
TPSA
48.83

LogP / Solubility

WLOGP
5.21
MLOGP
4.63
XLogP3
4.9
Consensus LogP
4.91
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
7.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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