2-(Formylamino)-1-phenyl-1-propanol

Details

• Internal ID: d2259f39-d475-4cec-957e-9c2726eaaa82
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: N-(1-hydroxy-1-phenylpropan-2-yl)formamide
• SMILES (Canonical): CC(C(C1=CC=CC=C1)O)NC=O
• SMILES (Isomeric): CC(C(C1=CC=CC=C1)O)NC=O
• InChI: InChI=1S/C10H13NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-8,10,13H,1H3,(H,11,12)
• InChI Key: QFNZWJWWABAZNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₂
• Molecular Weight: 179.22 g/mol
• Exact Mass: 179.094628657 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.8770	87.70%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6772	67.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.9640	96.40%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9159	91.59%
P-glycoprotein inhibitior	-	0.9830	98.30%
P-glycoprotein substrate	-	0.9422	94.22%
CYP3A4 substrate	-	0.7216	72.16%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.7995	79.95%
CYP3A4 inhibition	-	0.9090	90.90%
CYP2C9 inhibition	-	0.9222	92.22%
CYP2C19 inhibition	-	0.8897	88.97%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.8873	88.73%
CYP2C8 inhibition	-	0.9905	99.05%
CYP inhibitory promiscuity	-	0.9282	92.82%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5824	58.24%
Carcinogenicity (trinary)	Non-required	0.7056	70.56%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.9563	95.63%
Skin irritation	-	0.5632	56.32%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7707	77.07%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6151	61.51%
skin sensitisation	-	0.9055	90.55%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4683	46.83%
Acute Oral Toxicity (c)	III	0.8938	89.38%
Estrogen receptor binding	-	0.9373	93.73%
Androgen receptor binding	-	0.8153	81.53%
Thyroid receptor binding	-	0.8923	89.23%
Glucocorticoid receptor binding	-	0.8048	80.48%
Aromatase binding	-	0.7813	78.13%
PPAR gamma	-	0.8774	87.74%
Honey bee toxicity	-	0.9381	93.81%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.7503	75.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.12%	85.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.83%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	88.52%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.67%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.97%	83.82%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.97%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	84.68%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.97%	96.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.86%	93.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.66%	93.56%
CHEMBL5028	O14672	ADAM10	80.17%	97.50%

Plants that contains it

• Catha edulis

Cross-Links

• PubChem: 12254996
• LOTUS: LTS0243598
• wikiData: Q105219677