Cadaverine

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	609fe2dc-a3d8-4d11-b54f-a5f9f6c4db6a
Taxonomy	Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > Monoalkylamines
IUPAC Name	pentane-1,5-diamine
SMILES (Canonical)	C(CCN)CCN
SMILES (Isomeric)	C(CCN)CCN
InChI	InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
InChI Key	VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Popularity	5,201 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₁₄N₂
Molecular Weight	102.18 g/mol
Exact Mass	102.115698455 g/mol
Topological Polar Surface Area (TPSA)	52.00 Å²
XlogP	-0.60
Atomic LogP (AlogP)	0.07
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	4

Synonyms

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cadaverine

1,5-Diaminopentane

462-94-2

1,5-pentanediamine

pentamethylenediamine

Cadaverin

1,5-Pentamethylenediamine

Animal coniine

AI3-26937

1,5-Diamino-n-pentane

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	+	0.9147	91.47%
Caco-2	+	0.8439	84.39%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.8712	87.12%
OATP2B1 inhibitior	-	0.8641	86.41%
OATP1B1 inhibitior	+	0.9834	98.34%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9450	94.50%
P-glycoprotein inhibitior	-	0.9848	98.48%
P-glycoprotein substrate	-	0.9644	96.44%
CYP3A4 substrate	-	0.8231	82.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5429	54.29%
CYP3A4 inhibition	-	0.9510	95.10%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9080	90.80%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.8484	84.84%
CYP2C8 inhibition	-	0.9846	98.46%
CYP inhibitory promiscuity	-	0.8999	89.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6280	62.80%
Eye corrosion	+	0.9965	99.65%
Eye irritation	+	0.9067	90.67%
Skin irritation	+	0.8860	88.60%
Skin corrosion	+	0.9926	99.26%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7431	74.31%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7592	75.92%
skin sensitisation	+	0.5146	51.46%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8554	85.54%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5403	54.03%
Acute Oral Toxicity (c)	III	0.8281	82.81%
Estrogen receptor binding	-	0.9393	93.93%
Androgen receptor binding	-	0.8090	80.90%
Thyroid receptor binding	-	0.8551	85.51%
Glucocorticoid receptor binding	-	0.8190	81.90%
Aromatase binding	-	0.9154	91.54%
PPAR gamma	-	0.8935	89.35%
Honey bee toxicity	-	0.9359	93.59%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	-	0.8316	83.16%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL261	P00915	Carbonic anhydrase I	13300 nM	Ki	PMID: 20590092
CHEMBL205	P00918	Carbonic anhydrase II	11000 nM	Ki	PMID: 20590092
CHEMBL2885	P07451	Carbonic anhydrase III	600 nM 500 nM 500 nM	Ki Ki Ki	via Super-PRED PMID: 20590092 via Super-PRED
CHEMBL3729	P22748	Carbonic anhydrase IV	52 nM 450 nM 52 nM	Ki Ki Ki	PMID: 20590092 via Super-PRED via Super-PRED
CHEMBL3594	Q16790	Carbonic anhydrase IX	380 nM 410 nM 380 nM	Ki Ki Ki	via Super-PRED via Super-PRED PMID: 20590092
CHEMBL4789	P35218	Carbonic anhydrase VA	44 nM 44 nM 610 nM	Ki Ki Ki	via Super-PRED PMID: 20590092 via Super-PRED
CHEMBL3969	Q9Y2D0	Carbonic anhydrase VB	540 nM 540 nM 580 nM	Ki Ki Ki	via Super-PRED PMID: 20590092 via Super-PRED
CHEMBL3025	P23280	Carbonic anhydrase VI	740 nM 720 nM 740 nM	Ki Ki Ki	via Super-PRED via Super-PRED PMID: 20590092
CHEMBL2326	P43166	Carbonic anhydrase VII	440 nM 420 nM 420 nM	Ki Ki Ki	via Super-PRED PMID: 20590092 via Super-PRED
CHEMBL3242	O43570	Carbonic anhydrase XII	370 nM 450 nM 450 nM	Ki Ki Ki	via Super-PRED via Super-PRED PMID: 20590092
CHEMBL3510	Q9ULX7	Carbonic anhydrase XIV	640 nM 500 nM 500 nM	Ki Ki Ki	via Super-PRED via Super-PRED PMID: 20590092
CHEMBL1293235	P02545	Prelamin-A/C	17.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.68%	96.09%
CHEMBL4581	P52732	Kinesin-like protein 1	88.26%	93.18%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.52%	90.24%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.78%	91.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.01%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.93%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.27%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.24%	97.29%

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.

Heliotropium angiospermum

Hydrocharis morsus-ranae