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CAS 135042-88-5 HYDROQUINIDINE 9-PHENANTHRYL ETHER molecular structure lightbox
CAS RN: 135042-88-5

HYDROQUINIDINE 9-PHENANTHRYL ETHER

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250917 100mg In stock Shanghai Inquiry
Batchno.20250609 1g In stock Shanghai Inquiry
Batchno.20250206 250mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260422 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS135042-88-5
  • Purity/Analytical Methods: >99.0%
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135042-88-5 / 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline

Standard CAS: 135042-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135042-88-5
Multi CAS
No
Molecular Formula
C34H34N2O2
Molecular Weight
502.600000
Exact Mass
502.262028
SMILES
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=CC6=CC=CC=C6C7=CC=CC=C75
InChI
InChI=1S/C34H34N2O2/c1-3-22-21-36-17-15-23(22)18-32(36)34(29-14-16-35-31-13-12-25(37-2)20-30(29)31)38-33-19-24-8-4-5-9-26(24)27-10-6-7-11-28(27)33/h4-14,16,19-20,22-23,32,34H,3,15,17-18,21H2,1-2H3
InChIKey
TWOVHUYOMTVDRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
154.98
TPSA
34.59

LogP / Solubility

WLOGP
7.79
MLOGP
6.89
XLogP3
7.9
Consensus LogP
7.53
Log S (ESOL)
-7.94
Class (ESOL)
Insoluble
Log S (Ali)
-9.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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