Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1221964-50-6 / (Z)-5-(4-chlorophenyl)-3-(4-phenylphenyl)pent-2-enoic acid
Basic Information
CAS
1221964-50-6
Multi CAS
No
Molecular Formula
C23H19ClO2
Molecular Weight
362.800000
Exact Mass
362.107358
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)/C(=C\C(=O)O)/CCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H19ClO2/c24-22-14-7-17(8-15-22)6-9-21(16-23(25)26)20-12-10-19(11-13-20)18-4-2-1-3-5-18/h1-5,7-8,10-16H,6,9H2,(H,25,26)/b21-16-
InChIKey
KXEKGLNMBLODQT-PGMHBOJBSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
107.26
TPSA
37.3
LogP / Solubility
WLOGP
6.11
MLOGP
5.39
XLogP3
6.6
Consensus LogP
6.03
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.81
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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