CAS RN: 156732-13-7
(S,Z)-5-Amino-2-(dibenzylamino)-1,6-diphenylhex-4-en-3-one
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260127 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS156732-13-7
- Purity/Analytical Methods: >99.0%
156732-13-7 / (Z,2S)-5-amino-2-(dibenzylamino)-1,6-diphenylhex-4-en-3-one
Basic Information
CAS
156732-13-7
Multi CAS
No
Molecular Formula
C32H32N2O
Molecular Weight
460.600000
Exact Mass
460.251464
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)/C=C(/CC2=CC=CC=C2)\N)N(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C32H32N2O/c33-30(21-26-13-5-1-6-14-26)23-32(35)31(22-27-15-7-2-8-16-27)34(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29/h1-20,23,31H,21-22,24-25,33H2/b30-23-/t31-/m0/s1
InChIKey
IVYLNCUETJNNJU-AYRMWSDDSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
143.49
TPSA
46.33
LogP / Solubility
WLOGP
5.95
MLOGP
5.27
XLogP3
7
Consensus LogP
6.07
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.92
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)
-1.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501
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