Propionic Acid

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	00c1b14d-572d-4934-b213-5c0b8413b48a
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
IUPAC Name	propanoic acid
SMILES (Canonical)	CCC(=O)O
SMILES (Isomeric)	CCC(=O)O
InChI	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
InChI Key	XBDQKXXYIPTUBI-UHFFFAOYSA-N
Popularity	19,088 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃H₆O₂
Molecular Weight	74.08 g/mol
Exact Mass	74.036779430 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	0.30
Atomic LogP (AlogP)	0.48
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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Propanoic acid

79-09-4

methylacetic acid

ethylformic acid

Carboxyethane

Metacetonic acid

Ethanecarboxylic acid

Pseudoacetic acid

Luprosil

Monoprop

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9942	99.42%
Caco-2	+	0.6440	64.40%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5849	58.49%
OATP2B1 inhibitior	-	0.8637	86.37%
OATP1B1 inhibitior	+	0.9599	95.99%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9395	93.95%
P-glycoprotein inhibitior	-	0.9889	98.89%
P-glycoprotein substrate	-	0.9936	99.36%
CYP3A4 substrate	-	0.8419	84.19%
CYP2C9 substrate	+	0.6720	67.20%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.9763	97.63%
CYP2C9 inhibition	-	0.9639	96.39%
CYP2C19 inhibition	-	0.9794	97.94%
CYP2D6 inhibition	-	0.9667	96.67%
CYP1A2 inhibition	-	0.8922	89.22%
CYP2C8 inhibition	-	0.9914	99.14%
CYP inhibitory promiscuity	-	0.9876	98.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5765	57.65%
Carcinogenicity (trinary)	Non-required	0.7073	70.73%
Eye corrosion	+	0.9968	99.68%
Eye irritation	+	0.9832	98.32%
Skin irritation	+	0.9441	94.41%
Skin corrosion	+	0.9930	99.30%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8258	82.58%
Micronuclear	-	0.9626	96.26%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.6043	60.43%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6939	69.39%
Acute Oral Toxicity (c)	III	0.9124	91.24%
Estrogen receptor binding	-	0.9554	95.54%
Androgen receptor binding	-	0.9389	93.89%
Thyroid receptor binding	-	0.8968	89.68%
Glucocorticoid receptor binding	-	0.9318	93.18%
Aromatase binding	-	0.9111	91.11%
PPAR gamma	-	0.8545	85.45%
Honey bee toxicity	-	0.9954	99.54%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.8090	80.90%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.60%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.07%	90.17%

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.