N-Methylpropandiamin

Details

• Internal ID: 25f89cc7-d676-4ddb-a352-c222f49ffc7d
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Aminals
• IUPAC Name: 1-N'-methylpropane-1,1-diamine
• SMILES (Canonical): CCC(N)NC
• SMILES (Isomeric): CCC(N)NC
• InChI: InChI=1S/C4H12N2/c1-3-4(5)6-2/h4,6H,3,5H2,1-2H3
• InChI Key: OMMKTOYORLTRPN-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₂N₂
• Molecular Weight: 88.15 g/mol
• Exact Mass: 88.100048391 g/mol
• Topological Polar Surface Area (TPSA): 38.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 2
• 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	+	0.9966	99.66%
Caco-2	+	0.6088	60.88%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Lysosomes	0.7928	79.28%
OATP2B1 inhibitior	-	0.8669	86.69%
OATP1B1 inhibitior	+	0.9498	94.98%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9324	93.24%
P-glycoprotein inhibitior	-	0.9812	98.12%
P-glycoprotein substrate	-	0.9136	91.36%
CYP3A4 substrate	-	0.7958	79.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7365	73.65%
CYP3A4 inhibition	-	0.9562	95.62%
CYP2C9 inhibition	-	0.9311	93.11%
CYP2C19 inhibition	-	0.9203	92.03%
CYP2D6 inhibition	-	0.8660	86.60%
CYP1A2 inhibition	-	0.9257	92.57%
CYP2C8 inhibition	-	0.9830	98.30%
CYP inhibitory promiscuity	-	0.9685	96.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6210	62.10%
Carcinogenicity (trinary)	Non-required	0.6997	69.97%
Eye corrosion	-	0.5988	59.88%
Eye irritation	+	0.6761	67.61%
Skin irritation	+	0.5000	50.00%
Skin corrosion	+	0.8504	85.04%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7269	72.69%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	-	0.6927	69.27%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.7354	73.54%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6420	64.20%
Acute Oral Toxicity (c)	II	0.7178	71.78%
Estrogen receptor binding	-	0.8308	83.08%
Androgen receptor binding	-	0.9103	91.03%
Thyroid receptor binding	-	0.8288	82.88%
Glucocorticoid receptor binding	-	0.8859	88.59%
Aromatase binding	-	0.8850	88.50%
PPAR gamma	-	0.8311	83.11%
Honey bee toxicity	-	0.9082	90.82%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.9058	90.58%

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	92.19%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.38%	96.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.01%	95.58%
CHEMBL2581	P07339	Cathepsin D	81.72%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.66%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.20%	94.45%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	80.40%	97.79%

Plants that contains it

• Hypericum japonicum

Cross-Links

• PubChem: 22182297
• NPASS: NPC204989