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CAS 168835-82-3 SU 1498 molecular structure lightbox
CAS RN: 168835-82-3

SU 1498

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251026 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTU0103
  • Purity/Analytical Methods: >98.0%(HPLC)
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168835-82-3 / (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide

Standard CAS: 168835-82-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
168835-82-3
Multi CAS
No
Molecular Formula
C25H30N2O2
Molecular Weight
390.500000
Exact Mass
390.230728
SMILES
CC(C)C1=CC(=CC(=C1O)C(C)C)/C=C(\C#N)/C(=O)NCCCC2=CC=CC=C2
InChI
InChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)/b21-13+
InChIKey
JANPYFTYAGTSIN-FYJGNVAPSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
117.65
TPSA
73.12

LogP / Solubility

WLOGP
5.29
MLOGP
4.68
XLogP3
5.8
Consensus LogP
5.26
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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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