(1S,2S)-(+)-norpseudoephedrine

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	6aca7cd8-672a-4e2c-ae32-405b53318b56
Taxonomy	Benzenoids > Benzene and substituted derivatives > Phenylpropanes
IUPAC Name	[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILES (Canonical)	CC(C(C1=CC=CC=C1)O)[NH3+]
SMILES (Isomeric)	C[C@@H]([C@H](C1=CC=CC=C1)O)[NH3+]
InChI	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m0/s1
InChI Key	DLNKOYKMWOXYQA-IONNQARKSA-O
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₁₄NO+
Molecular Weight	152.21 g/mol
Exact Mass	152.107539070 g/mol
Topological Polar Surface Area (TPSA)	47.90 Å²
XlogP	0.80
Atomic LogP (AlogP)	0.35
H-Bond Acceptor	1
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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(1S,2S)-norpseudoephedrine

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	+	0.9575	95.75%
Caco-2	+	0.8230	82.30%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6034	60.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9591	95.91%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9277	92.77%
P-glycoprotein inhibitior	-	0.9898	98.98%
P-glycoprotein substrate	-	0.9426	94.26%
CYP3A4 substrate	-	0.8052	80.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3728	37.28%
CYP3A4 inhibition	-	0.9550	95.50%
CYP2C9 inhibition	-	0.8469	84.69%
CYP2C19 inhibition	-	0.8180	81.80%
CYP2D6 inhibition	-	0.7591	75.91%
CYP1A2 inhibition	-	0.8405	84.05%
CYP2C8 inhibition	-	0.9927	99.27%
CYP inhibitory promiscuity	-	0.9017	90.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5611	56.11%
Carcinogenicity (trinary)	Non-required	0.7327	73.27%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.9541	95.41%
Skin irritation	+	0.5000	50.00%
Skin corrosion	+	0.5668	56.68%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8453	84.53%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6473	64.73%
skin sensitisation	-	0.7031	70.31%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7479	74.79%
Acute Oral Toxicity (c)	III	0.8659	86.59%
Estrogen receptor binding	-	0.9615	96.15%
Androgen receptor binding	-	0.8441	84.41%
Thyroid receptor binding	-	0.8574	85.74%
Glucocorticoid receptor binding	-	0.8410	84.10%
Aromatase binding	-	0.9400	94.00%
PPAR gamma	-	0.8746	87.46%
Honey bee toxicity	-	0.9625	96.25%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.7609	76.09%

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
CHEMBL221	P23219	Cyclooxygenase-1	94.49%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.41%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.94%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.06%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.93%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.86%	93.81%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.81%	85.14%
CHEMBL4208	P20618	Proteasome component C5	81.57%	90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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