creatinine

Details

• Internal ID: 31ad5638-5b8d-4d60-bfbc-c39b27bcf98b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-amino-3-methyl-4H-imidazol-5-one
• InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
• InChI Key: DDRJAANPRJIHGJ-UHFFFAOYSA-N
• Popularity: 244,514 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₇N₃O
• Molecular Weight: 113.12 g/mol
• Exact Mass: 113.058911855 g/mol
• Topological Polar Surface Area (TPSA): 58.70 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.23
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• AYI8EX34EU
• creatinine
• 2-Imino-1-methylimidazolidin-4-one
• 1-Methylglycocyamidine
• 1-Methylhydantoin-2-imide
• Creatinine,heated
• Kreatininum
• Kreatinin
• creatinina
• 2-amino-3-methyl-4H-imidazol-5-one
• 2-amino-1-methyl-1,5-dihydro-4H-imidazol-4-one
• NSC-13123
• CHEBI:16737
• AI3-15321
• 2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-one
• 2-Amino-1-methyl-2-imidazolin-4-one
• CREATININE (II)
• CREATININE [II]
• IMIDAZOLIDIN-4-ONE, 2-IMINO-1-METHYL
• CREATININE (MART.)
• CREATININE [MART.]
• CREATININE (USP-RS)
• Creatinine (VAN) (8CI)
• CREATININE [USP-RS]
• 4H-Imidazol-4-one, 2-imino-1,5-dihydro-1-methyl-
• Creatinine, anhydrous
• Spectrum_000429
• CREATININE [MI]
• 62708-52-5
• Spectrum2_000764
• Spectrum3_001717
• Spectrum4_001806
• Spectrum5_000511
• bmse000155
• bmse000789
• bmse001001
• CREATININE [WHO-DD]
• SCHEMBL16295
• BSPBio_003334
• KBioGR_002415
• KBioSS_000909
• MLS001306430
• CHEMBL65567
• DivK1c_000351
• SPECTRUM1600300
• SPBio_000808
• Creatinine, anhydrous, >=98%
• HMS501B13
• KBio1_000351
• KBio2_000909
• KBio2_003477
• KBio2_006045
• KBio3_002554
• NINDS_000351
• Creatinine, 98.5-102.0%
• HMS2233P20
• HMS3372L11
• Pharmakon1600-01600300
• CCG-40153
• NSC760435
• s3102
• 2-Imino-1-methyl-imidazolidin-4-one
• AKOS000121140
• AKOS005458367
• 2-Imino-1-methyl-4-imidazolidinone #
• Creatinine, NIST(R) SRM(R) 914a
• NSC-760435
• SDCCGMLS-0066864.P001
• IDI1_000351
• NCGC00095762-02
• NCGC00247664-01
• 1-METHYLHYDANTOIN-2-IMIDE [INCI]
• 4H-Imidazol-4-one,5-dihydro-1-methyl-
• AS-12671
• SMR000718791
• 2-amino-1-methyl-1,5-dihydro-imidazol-4-one
• C-8560
• C00791
• D03600
• AB00052404_03
• AB00052404_04
• 2-amino-3-methyl-4H-imidazol-5-one,dichlorozinc
• 2-amino-4,5-dihydro-1-methyl-1H-imidazol-4-one
• 2-Imino-1,5-dihydro-1-methyl-4H-imidazol-4-one
• SR-01000837526
• SR-01000837526-3
• W-203248
• F0001-1578
• C5CF605C-9352-48F2-A5A4-561B97D42C30
• Creatinine, United States Pharmacopeia (USP) Reference Standard
• Creatinine, Pharmaceutical Secondary Standard; Certified Reference Material
• InChI=1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8
• 2-Amino-1-methyl-2-imidazolin-4-one, 2-Imino-1-methylimidazolidin-4-one, 2-Imino-N-methylhydantoin

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9647	96.47%
Caco-2	-	0.5304	53.04%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Lysosomes	0.6917	69.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9796	97.96%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6662	66.62%
BSEP inhibitior	-	0.8753	87.53%
P-glycoprotein inhibitior	-	0.9892	98.92%
P-glycoprotein substrate	-	0.9363	93.63%
CYP3A4 substrate	-	0.6993	69.93%
CYP2C9 substrate	+	0.5888	58.88%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.9706	97.06%
CYP2C9 inhibition	-	0.8606	86.06%
CYP2C19 inhibition	-	0.9191	91.91%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.7278	72.78%
CYP2C8 inhibition	-	0.9960	99.60%
CYP inhibitory promiscuity	-	0.9952	99.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6401	64.01%
Eye corrosion	-	0.9679	96.79%
Eye irritation	+	0.9652	96.52%
Skin irritation	-	0.6985	69.85%
Skin corrosion	-	0.8855	88.55%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8073	80.73%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.8469	84.69%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7688	76.88%
Acute Oral Toxicity (c)	III	0.5749	57.49%
Estrogen receptor binding	-	0.9426	94.26%
Androgen receptor binding	-	0.8754	87.54%
Thyroid receptor binding	-	0.8284	82.84%
Glucocorticoid receptor binding	-	0.8151	81.51%
Aromatase binding	-	0.7528	75.28%
PPAR gamma	-	0.7683	76.83%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.9648	96.48%

Targets

Proven Targets:

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	92.23%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.49%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.91%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 588
• LOTUS: LTS0251637
• wikiData: Q28529684