CAS RN: 178861-30-8
3-(2′,5′-DisulfophenyliMino)-3H-phenothiazine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS178861-30-8
- Purity/Analytical Methods: >99.0%
178861-30-8 / 2-(phenothiazin-3-ylideneamino)benzene-1,4-disulfonic acid
Basic Information
CAS
178861-30-8
Multi CAS
No
Molecular Formula
C18H12N2O6S3
Molecular Weight
448.500000
Exact Mass
447.985750
SMILES
C1=CC=C2C(=C1)N=C3C=CC(=NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)C=C3S2
InChI
InChI=1S/C18H12N2O6S3/c21-28(22,23)12-6-8-18(29(24,25)26)15(10-12)19-11-5-7-14-17(9-11)27-16-4-2-1-3-13(16)20-14/h1-10H,(H,21,22,23)(H,24,25,26)
InChIKey
VBLYLVNRHJELKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
20
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
107.54
TPSA
133.99
LogP / Solubility
WLOGP
3.13
MLOGP
2.78
XLogP3
1.4
Consensus LogP
2.44
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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