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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Beijing | Inquiry |
4332-95-0 / (5S)-5-[(4-hydroxyphenyl)methyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one
Basic Information
CAS
4332-95-0
Multi CAS
Yes
Molecular Formula
C16H14N2O2S
Molecular Weight
298.400000
Exact Mass
298.077599
InChI
InChI=1S/C16H14N2O2S/c19-13-8-6-11(7-9-13)10-14-15(20)18(16(21)17-14)12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H,17,21)/t14-/m0/s1
InChIKey
LCFDDJINTNHAEQ-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.26
TPSA
52.57
LogP / Solubility
WLOGP
2.22
MLOGP
1.97
XLogP3
2.9
Consensus LogP
2.36
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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- Purity/Analytical method: >90.0%(HPLC)
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