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Thiothixene

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Thiothixene
IUPAC Name: N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
Molecular Formula: C23H29N3O2S2
SMILES: CN1CCN(CC1)CCC=C2C3=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
Inchi Key: GFBKORZTTCHDGY-UHFFFAOYSA-N
Cas No: 5591-45-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 5454
Zinc: ZINC30690433
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 443.63
Mass (g/mol) 443.17
Molar Refractivity 131.10
Net Charge 1
HBD
HBA 5
Rt Bonds 5
Rings 4
TPSA 77.54
Hetero Atoms 7
Heavy Atoms 30
Aromatic Heavy Atoms 12
Melting Point (°C) 114-118
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.39
LogP 3.471
iLOGP 3.94
XLOGP3 3.78
WLOGP 3.79
MLOGP 2.95
ESOL Log S -4.94
ESOL Solubility (mg/ml) 0.005
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.10
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.22
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.32
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.118
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
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