Butyl isothiocyanate

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	052b4035-7d67-4a79-b941-b0bb3429d3e3
Taxonomy	Organosulfur compounds > Isothiocyanates
IUPAC Name	1-isothiocyanatobutane
SMILES (Canonical)	CCCCN=C=S
SMILES (Isomeric)	CCCCN=C=S
InChI	InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
InChI Key	LIMQQADUEULBSO-UHFFFAOYSA-N
Popularity	109 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₉NS
Molecular Weight	115.20 g/mol
Exact Mass	115.04557046 g/mol
Topological Polar Surface Area (TPSA)	44.40 Å²
XlogP	2.90
Atomic LogP (AlogP)	1.89
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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592-82-5

1-Isothiocyanatobutane

n-Butyl isothiocyanate

Butane, 1-isothiocyanato-

1-butyl isothiocyanate

Butylisothiocyanate

ISOTHIOCYANIC ACID, BUTYL ESTER

NSC 194808

Isothiocyanic acid n-butyl ester

1-isothiocyanato-butane

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	+	0.9782	97.82%
Caco-2	+	0.9381	93.81%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.7045	70.45%
OATP2B1 inhibitior	-	0.8652	86.52%
OATP1B1 inhibitior	+	0.9399	93.99%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9571	95.71%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.9151	91.51%
CYP3A4 substrate	-	0.6982	69.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7128	71.28%
CYP3A4 inhibition	-	0.9541	95.41%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.7562	75.62%
CYP2D6 inhibition	-	0.8079	80.79%
CYP1A2 inhibition	+	0.6060	60.60%
CYP2C8 inhibition	-	0.9387	93.87%
CYP inhibitory promiscuity	-	0.7290	72.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.7085	70.85%
Eye corrosion	+	0.9745	97.45%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.7694	76.94%
Skin corrosion	+	0.8456	84.56%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7126	71.26%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.7074	70.74%
skin sensitisation	+	0.5300	53.00%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6141	61.41%
Acute Oral Toxicity (c)	II	0.5515	55.15%
Estrogen receptor binding	-	0.7567	75.67%
Androgen receptor binding	-	0.9189	91.89%
Thyroid receptor binding	-	0.6506	65.06%
Glucocorticoid receptor binding	-	0.9045	90.45%
Aromatase binding	-	0.8217	82.17%
PPAR gamma	-	0.8865	88.65%
Honey bee toxicity	-	0.9567	95.67%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.4088	40.88%

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
CHEMBL2581	P07339	Cathepsin D	86.14%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	85.95%	87.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.01%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.98%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.65%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.37%	91.81%
CHEMBL1907	P15144	Aminopeptidase N	80.15%	93.31%

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.