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Tiotixene

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Tiotixene
IUPAC Name: (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
Molecular Formula: C23H29N3O2S2
SMILES: CN1CCN(CC1)CC/C=C2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
Inchi: 1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
Inchi Key: GFBKORZTTCHDGY-UWVJOHFNSA-N
Cas No: 3313-26-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 941651
Zinc: ZINC30690433
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.15
Mass (g/mol) 443.17
Molar Refractivity 32.25
Net Charge 1
HBD 2
HBA 1
Rt Bonds 0
Rings 4
TPSA 80.74
Hetero Atoms 7
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) 114-118 (cis-, trans- mixture)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 2.56X10-12
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 3.471
iLOGP 0.90
XLOGP3 -0.28
WLOGP 0.43
MLOGP -0.76
ESOL Log S -1.01
ESOL Solubility (mg/ml) 12.4
ESOL Solubility (mol/l) 0.097
ESOL Class: esol_class Very soluble
Ali Log S -0.96
Ali Solubility (mg/ml) 14.2
Ali Solubility (mol/l) 0.11
Ali Class Very soluble
Silicos-IT LogSw -1.63
Silicos-IT Solubility (mg/ml) 3
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.28
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.118
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.291
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 1
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0