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CAS 157604-55-2 (S)-1-[2-[TRIS(4-METHOXYPHENYL)METHOXY]ETHYL]-3-PIPERIDINECARBOXYLIC ACID molecular structure lightbox
CAS RN: 157604-55-2

(S)-1-[2-[TRIS(4-METHOXYPHENYL)METHOXY]ETHYL]-3-PIPERIDINECARBOXYLIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260315 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS157604-55-2
  • Purity/Analytical Methods: >99.0%
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157604-55-2 / (3S)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid

Standard CAS: 157604-55-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
157604-55-2
Multi CAS
No
Molecular Formula
C30H35NO6
Molecular Weight
505.600000
Exact Mass
505.246438
SMILES
COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)OCCN4CCC[C@@H](C4)C(=O)O
InChI
InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1
InChIKey
VDLDUZLDZBVOAS-QFIPXVFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.37
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
141.62
TPSA
77.46

LogP / Solubility

WLOGP
4.82
MLOGP
4.28
XLogP3
2.4
Consensus LogP
3.83
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
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)
-2.38

Drug-likeness / Medicinal Chemistry

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