IMPPAT Phytochemical information: 
(-)-cis-3,4-Dimethyl-2-phenyltetrahydro-1,4-thiazine

(-)-cis-3,4-Dimethyl-2-phenyltetrahydro-1,4-thiazine
Summary

SMILES: CC1N(C)CCSC1c1ccccc1
InChI: InChI=1S/C12H17NS/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKey: DSXDFPCKHIDOTD-UHFFFAOYSA-N
DeepSMILES: CCNC)CCSC6cccccc6
Scaffold Graph/Node/Bond level: c1ccc(C2CNCCS2)cc1
Scaffold Graph/Node level: C1CCC(C2CNCCS2)CC1
Scaffold Graph level: C1CCC(C2CCCCC2)CC1
Functional groups: CN(C)C; CSC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Thiazinanes
ClassyFire Subclass: Thiomorpholines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
NP Classifier Class: Piperidine alkaloids
Synonymous chemical names:
(-)-cis-3,4-dimethyl-2-phenyltetrahydro-1,4-thiazine
External chemical identifiers:
CID:CID_559069
Chemical structure download


(-)-cis-3,4-Dimethyl-2-phenyltetrahydro-1,4-thiazine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 207.34
Log P RDKit 2.79
Topological polar surface area (Å2) RDKit 3.24
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.17
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


(-)-cis-3,4-Dimethyl-2-phenyltetrahydro-1,4-thiazine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.7


(-)-cis-3,4-Dimethyl-2-phenyltetrahydro-1,4-thiazine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.68
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No