(6R)-6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]-4,5-dihydro-1H-pyrimidin-2-amine

Details

• Internal ID: 5deea5bf-f10b-462d-b53c-ffbf2c5cfa72
• Taxonomy: Organoheterocyclic compounds > Diazinanes
• IUPAC Name: (6R)-6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]-4,5-dihydro-1H-pyrimidin-2-amine
• SMILES (Canonical): CC(=CC=CC1(CCN=C(N1)N)C)C
• SMILES (Isomeric): CC(=C/C=C/[C@]1(CCN=C(N1)N)C)C
• InChI: InChI=1S/C11H19N3/c1-9(2)5-4-6-11(3)7-8-13-10(12)14-11/h4-6H,7-8H2,1-3H3,(H3,12,13,14)/b6-4+/t11-/m0/s1
• InChI Key: HESWCJDXWDNXCR-MALLOTDXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉N₃
• Molecular Weight: 193.29 g/mol
• Exact Mass: 193.157897619 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9713	97.13%
Caco-2	+	0.8467	84.67%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.7332	73.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9313	93.13%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8738	87.38%
P-glycoprotein inhibitior	-	0.9887	98.87%
P-glycoprotein substrate	-	0.7560	75.60%
CYP3A4 substrate	-	0.5128	51.28%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7839	78.39%
CYP3A4 inhibition	-	0.9145	91.45%
CYP2C9 inhibition	-	0.8322	83.22%
CYP2C19 inhibition	-	0.8330	83.30%
CYP2D6 inhibition	-	0.7764	77.64%
CYP1A2 inhibition	-	0.7441	74.41%
CYP2C8 inhibition	-	0.9381	93.81%
CYP inhibitory promiscuity	-	0.9692	96.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5852	58.52%
Eye corrosion	-	0.9407	94.07%
Eye irritation	-	0.9310	93.10%
Skin irritation	-	0.6968	69.68%
Skin corrosion	-	0.7615	76.15%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4610	46.10%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.7253	72.53%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4605	46.05%
Acute Oral Toxicity (c)	III	0.5707	57.07%
Estrogen receptor binding	-	0.8302	83.02%
Androgen receptor binding	-	0.8612	86.12%
Thyroid receptor binding	-	0.5126	51.26%
Glucocorticoid receptor binding	+	0.6188	61.88%
Aromatase binding	-	0.7042	70.42%
PPAR gamma	-	0.7556	75.56%
Honey bee toxicity	-	0.8357	83.57%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.4262	42.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.90%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.07%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.78%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	85.05%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	84.07%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	83.57%	83.82%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.91%	88.56%
CHEMBL1870	P28702	Retinoid X receptor beta	82.20%	95.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.53%	90.24%

Plants that contains it

• Pterogyne nitens

Cross-Links

• PubChem: 162902423
• LOTUS: LTS0174392
• wikiData: Q105027020