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CAS 40106-17-0 2-amino-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carbonitrile(SALTDATA: FREE) molecular structure lightbox
CAS RN: 40106-17-0

2-amino-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carbonitrile(SALTDATA: FREE)

  • Product code: SSC-148087
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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: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 40106-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

40106-17-0 / 2-amino-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carbonitrile

Standard CAS: 40106-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40106-17-0
Multi CAS
No
Molecular Formula
C15H22N2S
Molecular Weight
262.400000
Exact Mass
262.150370
InChI
InChI=1S/C15H22N2S/c16-11-13-12-9-7-5-3-1-2-4-6-8-10-14(12)18-15(13)17/h1-10,17H2
InChIKey
NJKJOVJKMPBQIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.79
TPSA
49.81

LogP / Solubility

WLOGP
4.42
MLOGP
3.9
XLogP3
6
Consensus LogP
4.77
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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