(+)-N-Methylephedrine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	03240dcc-d8d4-4cb7-a593-bd142abbb43d
Taxonomy	Benzenoids > Benzene and substituted derivatives > Phenylpropanes
IUPAC Name	(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol
SMILES (Canonical)	CC(C(C1=CC=CC=C1)O)N(C)C
SMILES (Isomeric)	C[C@H]([C@H](C1=CC=CC=C1)O)N(C)C
InChI	InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m1/s1
InChI Key	FMCGSUUBYTWNDP-MWLCHTKSSA-N
Popularity	29 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₁H₁₇NO
Molecular Weight	179.26 g/mol
Exact Mass	179.131014166 g/mol
Topological Polar Surface Area (TPSA)	23.50 Å²
XlogP	1.70
Atomic LogP (AlogP)	1.67
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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(1S,2R)-(+)-N-Methylephedrine

(+)-Methylephedrine

42151-56-4

Methylephedrine, (+)-

D-N-Methylephedrine

Methylephedrine, D-

(1S,2R)-N-Methylephedrine

(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol

N-Methylephedrine D-form [MI]

L-(+)-Erythro-N-methylephedrine

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9457	94.57%
Caco-2	+	0.9366	93.66%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5888	58.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9498	94.98%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8758	87.58%
P-glycoprotein inhibitior	-	0.9754	97.54%
P-glycoprotein substrate	-	0.9148	91.48%
CYP3A4 substrate	-	0.7402	74.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6565	65.65%
CYP3A4 inhibition	-	0.9423	94.23%
CYP2C9 inhibition	-	0.9653	96.53%
CYP2C19 inhibition	-	0.8849	88.49%
CYP2D6 inhibition	-	0.7228	72.28%
CYP1A2 inhibition	-	0.7171	71.71%
CYP2C8 inhibition	-	0.9975	99.75%
CYP inhibitory promiscuity	-	0.9068	90.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6620	66.20%
Carcinogenicity (trinary)	Non-required	0.6005	60.05%
Eye corrosion	-	0.7932	79.32%
Eye irritation	-	0.8896	88.96%
Skin irritation	+	0.5000	50.00%
Skin corrosion	+	0.6711	67.11%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6382	63.82%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5309	53.09%
skin sensitisation	-	0.8430	84.30%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7316	73.16%
Acute Oral Toxicity (c)	III	0.4831	48.31%
Estrogen receptor binding	-	0.8749	87.49%
Androgen receptor binding	-	0.6357	63.57%
Thyroid receptor binding	-	0.8305	83.05%
Glucocorticoid receptor binding	-	0.9144	91.44%
Aromatase binding	-	0.9001	90.01%
PPAR gamma	-	0.8714	87.14%
Honey bee toxicity	-	0.9614	96.14%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.8160	81.60%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.17%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.31%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.01%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.69%	94.08%
CHEMBL221	P23219	Cyclooxygenase-1	86.36%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.18%	93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.