4,6-dimethyltetrahydro-1,3-oxazine-2-thione - Compound Card

4,6-dimethyltetrahydro-1,3-oxazine-2-thione

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4,6-dimethyltetrahydro-1,3-oxazine-2-thione

Structure
Zoomed Structure
  • Family: Plantae - Capparaceae
  • Kingdom: Plantae
  • Class: Isothiocyanate
Canonical Smiles CC1CC(C)OC(=S)N1
InChI InChI=1S/C6H11NOS/c1-4-3-5(2)8-6(9)7-4/h4-5H,3H2,1-2H3,(H,7,9)
InChIKey USYWBVZOBCQVOG-UHFFFAOYSA-N
Formula C6H11NOS
HBA 2
HBD 1
MW 145.23
Rotatable Bonds 0
TPSA 21.26
LogP 1.06
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 145.06
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cleome chrysantha Capparaceae Plantae 1522775

Showing of synonyms

  • Hashem FA, Wahba HE (2000). Isothiocyanates in myrosinase treated herb extract of Cleome chrysantha Decne. and their antimicrobial activities. Phytotherapy Research,2000,14,284-287. [View] [PubMed]
Pubchem: 5372777
Nmrshiftdb2: 70002280

No compound-protein relationship available.

Structure

SMILES: S=C1NCCCO1

Level: 0

Mol. Weight: 145.23 g/mol

Antimicrobial

Absorption

Caco-2 (logPapp)
-4.89
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.95
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.62

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.15
Plasma Protein Binding
7.42
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.84
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.2
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.16
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.03
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
2.78
Rat (Acute)
2.28
Rat (Chronic Oral)
1.26
Fathead Minnow
3.29
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
240.12
Hydration Free Energy
-5.29
Log(D) at pH=7.4
1.02
Log(P)
0.95
Log S
-0.94
Log(Vapor Pressure)
-1.05
Melting Point
78.65
pKa Acid
11.17
pKa Basic
2.0
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7756
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7756
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7588
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7588
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7271
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7271
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 2 0.7224
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 2 0.7224
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7209
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7209
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7135
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7135
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7067
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7067

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