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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
294193-86-5 / N-(1H-indol-3-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Basic Information
CAS
294193-86-5
Multi CAS
Yes
Molecular Formula
C19H17N5S
Molecular Weight
347.400000
Exact Mass
347.120467
InChI
InChI=1S/C19H17N5S/c1-3-7-15-13(5-1)12(9-20-15)10-23-24-18-17-14-6-2-4-8-16(14)25-19(17)22-11-21-18/h1,3,5,7,9-11,20H,2,4,6,8H2,(H,21,22,24)
InChIKey
AKDKHZVFMAWBFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
103.57
TPSA
65.96
LogP / Solubility
WLOGP
4.5
MLOGP
3.98
XLogP3
4.9
Consensus LogP
4.46
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
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
No
Log Kp (skin permeation)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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