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 | Shenzhen | Inquiry |
1786-03-4 / 2-naphthalen-1-ylindene-1,3-dione
Basic Information
CAS
1786-03-4
Multi CAS
No
Molecular Formula
C19H12O2
Molecular Weight
272.300000
Exact Mass
272.083730
SMILES
C1=CC=C2C(=C1)C=CC=C2C3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C19H12O2/c20-18-15-9-3-4-10-16(15)19(21)17(18)14-11-5-7-12-6-1-2-8-13(12)14/h1-11,17H
InChIKey
CVLPPWGDNNZTRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.05
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
81.79
TPSA
34.14
LogP / Solubility
WLOGP
4
MLOGP
3.53
XLogP3
4.1
Consensus LogP
3.88
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
