N-Formyl-4-hydroxybenzamide

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	a7a84da7-edad-4a08-9e14-2b22200056a5
Taxonomy	Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives
IUPAC Name	N-formyl-4-hydroxybenzamide
SMILES (Canonical)	C1=CC(=CC=C1C(=O)NC=O)O
SMILES (Isomeric)	C1=CC(=CC=C1C(=O)NC=O)O
InChI	InChI=1S/C8H7NO3/c10-5-9-8(12)6-1-3-7(11)4-2-6/h1-5,11H,(H,9,10,12)
InChI Key	YFJMDGACSCLRLN-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₈H₇NO₃
Molecular Weight	165.15 g/mol
Exact Mass	165.042593085 g/mol
Topological Polar Surface Area (TPSA)	66.40 Å²
XlogP	0.60
Atomic LogP (AlogP)	0.28
H-Bond Acceptor	3
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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65599-16-8

DTXSID50793399

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	+	0.9917	99.17%
Caco-2	+	0.8535	85.35%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8399	83.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8249	82.49%
OATP1B3 inhibitior	+	0.9649	96.49%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9736	97.36%
P-glycoprotein inhibitior	-	0.9898	98.98%
P-glycoprotein substrate	-	0.9263	92.63%
CYP3A4 substrate	-	0.6789	67.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8412	84.12%
CYP3A4 inhibition	-	0.9426	94.26%
CYP2C9 inhibition	-	0.9868	98.68%
CYP2C19 inhibition	-	0.9762	97.62%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.9526	95.26%
CYP2C8 inhibition	+	0.4470	44.70%
CYP inhibitory promiscuity	-	0.9806	98.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6434	64.34%
Carcinogenicity (trinary)	Non-required	0.5145	51.45%
Eye corrosion	-	0.9769	97.69%
Eye irritation	+	0.9933	99.33%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9778	97.78%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9013	90.13%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8772	87.72%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6615	66.15%
Acute Oral Toxicity (c)	III	0.8082	80.82%
Estrogen receptor binding	-	0.6914	69.14%
Androgen receptor binding	-	0.5331	53.31%
Thyroid receptor binding	-	0.7815	78.15%
Glucocorticoid receptor binding	-	0.6678	66.78%
Aromatase binding	-	0.6083	60.83%
PPAR gamma	-	0.8058	80.58%
Honey bee toxicity	-	0.9606	96.06%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.5357	53.57%

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.03%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.43%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.93%	91.11%
CHEMBL4208	P20618	Proteasome component C5	84.70%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.12%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.84%	93.10%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.26%	87.67%
CHEMBL3194	P02766	Transthyretin	81.54%	90.71%
CHEMBL4072	P07858	Cathepsin B	81.27%	93.67%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.19%	85.00%

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.

Abies alba

Abies pinsapo subsp. marocana

Cyanostegia angustifolia

Dactylorhiza viridis

Diplopterygium glaucum