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CAS 1745-46-6 6,11-DIHYDRODIBENZO(B,E)THIEPIN-11-OL molecular structure lightbox
CAS RN: 1745-46-6

6,11-DIHYDRODIBENZO(B,E)THIEPIN-11-OL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1745-46-6
  • Purity/Analytical Methods: >99.0%
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1745-46-6 / 6,11-dihydrobenzo[c][1]benzothiepin-11-ol

Standard CAS: 1745-46-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1745-46-6
Multi CAS
No
Molecular Formula
C14H12OS
Molecular Weight
228.310000
Exact Mass
228.060886
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)O
InChI
InChI=1S/C14H12OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8,14-15H,9H2
InChIKey
JLRRONOEUGUFFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.51
TPSA
20.23

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
2.8
Consensus LogP
3.05
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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