N-[(2S)-2-benzyl-3-hydroxypropyl]benzamide

Details

• Internal ID: 0da41a93-7d16-4a44-a4f4-24b8ad170ef0
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: N-[(2S)-2-benzyl-3-hydroxypropyl]benzamide
• InChI: InChI=1S/C17H19NO2/c19-13-15(11-14-7-3-1-4-8-14)12-18-17(20)16-9-5-2-6-10-16/h1-10,15,19H,11-13H2,(H,18,20)/t15-/m0/s1
• InChI Key: WUCOFUCUFFZNTH-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₉NO₂
• Molecular Weight: 269.34 g/mol
• Exact Mass: 269.141578849 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9660	96.60%
Caco-2	+	0.8273	82.73%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6692	66.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9505	95.05%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6402	64.02%
P-glycoprotein inhibitior	-	0.9398	93.98%
P-glycoprotein substrate	-	0.8466	84.66%
CYP3A4 substrate	-	0.6602	66.02%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8131	81.31%
CYP3A4 inhibition	-	0.9254	92.54%
CYP2C9 inhibition	-	0.6685	66.85%
CYP2C19 inhibition	-	0.7424	74.24%
CYP2D6 inhibition	-	0.8562	85.62%
CYP1A2 inhibition	-	0.6667	66.67%
CYP2C8 inhibition	-	0.9103	91.03%
CYP inhibitory promiscuity	-	0.7383	73.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6832	68.32%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.6251	62.51%
Skin irritation	-	0.7396	73.96%
Skin corrosion	-	0.9794	97.94%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4013	40.13%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.7946	79.46%
skin sensitisation	-	0.8438	84.38%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4655	46.55%
Acute Oral Toxicity (c)	III	0.7766	77.66%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7411	74.11%
Thyroid receptor binding	-	0.7350	73.50%
Glucocorticoid receptor binding	-	0.8655	86.55%
Aromatase binding	+	0.5844	58.44%
PPAR gamma	-	0.6612	66.12%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.5695	56.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.28%	90.17%
CHEMBL4072	P07858	Cathepsin B	94.26%	93.67%
CHEMBL1255126	O15151	Protein Mdm4	93.08%	90.20%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.64%	81.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.25%	100.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.41%	89.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.12%	99.17%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.77%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.12%	87.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.71%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	81.31%	83.82%
CHEMBL2535	P11166	Glucose transporter	81.15%	98.75%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.58%	93.81%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.50%	98.89%

Plants that contains it

• Croton hieronymi

Cross-Links

• PubChem: 163051912
• LOTUS: LTS0274250
• wikiData: Q105312958