CID 10678810

Details

• Internal ID: 2f2ba67a-0cf3-4a65-ac4b-c026b4e3275a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: phthalic acid
• SMILES (Canonical): C1=CC=C(C(=C1)C(=O)O)C(=O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)C(=[18O])[18OH])C(=[18O])[18OH]
• InChI: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i9+2,10+2,11+2,12+2
• InChI Key: XNGIFLGASWRNHJ-ZNJHHHDMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₆O₄
• Molecular Weight: 174.13 g/mol
• Exact Mass: 174.04358864 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9041	90.41%
Caco-2	+	0.6084	60.84%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.9213	92.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9662	96.62%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9708	97.08%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9900	99.00%
CYP3A4 substrate	-	0.8240	82.40%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8854	88.54%
CYP3A4 inhibition	-	0.9863	98.63%
CYP2C9 inhibition	-	0.9808	98.08%
CYP2C19 inhibition	-	0.9753	97.53%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.9621	96.21%
CYP2C8 inhibition	-	0.9400	94.00%
CYP inhibitory promiscuity	-	0.9839	98.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5753	57.53%
Carcinogenicity (trinary)	Non-required	0.7773	77.73%
Eye corrosion	-	0.5796	57.96%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8622	86.22%
Skin corrosion	-	0.7665	76.65%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9394	93.94%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5501	55.01%
skin sensitisation	+	0.6273	62.73%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5377	53.77%
Acute Oral Toxicity (c)	IV	0.7284	72.84%
Estrogen receptor binding	-	0.8939	89.39%
Androgen receptor binding	-	0.7617	76.17%
Thyroid receptor binding	-	0.7533	75.33%
Glucocorticoid receptor binding	-	0.8164	81.64%
Aromatase binding	-	0.8539	85.39%
PPAR gamma	-	0.5111	51.11%
Honey bee toxicity	-	0.9716	97.16%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9769	97.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.21%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.18%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.87%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.51%	93.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.44%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.57%	87.67%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	82.47%	92.50%
CHEMBL2581	P07339	Cathepsin D	81.33%	98.95%

Plants that contains it

• Angelica sinensis

Cross-Links

• PubChem: 10678810
• NPASS: NPC215964