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CAS 258-08-2 12H-Benzo[b]phenothiazine molecular structure lightbox
CAS RN: 258-08-2

12H-Benzo[b]phenothiazine

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250720 1g In stock Shanghai, Shandong Inquiry
Batchno.20250223 5g Out of stock 5-7 business days Inquiry
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258-08-2 / 12H-benzo[b]phenothiazine

12H-Benzo[b]phenothiazine | 12H-Benzo(b)phenothiazine | Benzo[b]phenothiazine

Standard CAS: 258-08-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
258-08-2
Multi CAS
Yes
Molecular Formula
C16H11NS
Molecular Weight
249.300000
Exact Mass
249.061221
SMILES
C1=CC=C2C=C3C(=CC2=C1)NC4=CC=CC=C4S3
InChI
InChI=1S/C16H11NS/c1-2-6-12-10-16-14(9-11(12)5-1)17-13-7-3-4-8-15(13)18-16/h1-10,17H
InChIKey
IWKDFAWZFVGWAH-UHFFFAOYSA-N
Synonyms
12H-Benzo[b]phenothiazine 12H-Benzo(b)phenothiazine Benzo[b]phenothiazine DTXSID80948698 Benzo(b)phenothiazine

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
16
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.8
TPSA
12.03

LogP / Solubility

WLOGP
5.05
MLOGP
4.45
XLogP3
5.4
Consensus LogP
4.97
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
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)
-0.66

Drug-likeness / Medicinal Chemistry

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

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