Benzyl Benzoate

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	4b0506d9-1481-4264-971c-b61ac3d4cced
Taxonomy	Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name	benzyl benzoate
SMILES (Canonical)	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
SMILES (Isomeric)	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
InChI	InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChI Key	SESFRYSPDFLNCH-UHFFFAOYSA-N
Popularity	2,533 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₄H₁₂O₂
Molecular Weight	212.24 g/mol
Exact Mass	212.083729621 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	4.00
Atomic LogP (AlogP)	3.04
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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120-51-4

Ascabiol

Novoscabin

Benylate

Benzoic acid, benzyl ester

Benzoic acid benzyl ester

Scabiozon

Scabitox

Scobenol

Ascabin

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	+	0.9973	99.73%
Caco-2	+	0.8744	87.44%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8037	80.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9534	95.34%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5813	58.13%
P-glycoprotein inhibitior	-	0.9751	97.51%
P-glycoprotein substrate	-	0.9898	98.98%
CYP3A4 substrate	-	0.7246	72.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8196	81.96%
CYP3A4 inhibition	-	0.9728	97.28%
CYP2C9 inhibition	-	0.7572	75.72%
CYP2C19 inhibition	+	0.5065	50.65%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	+	0.9025	90.25%
CYP2C8 inhibition	-	0.6043	60.43%
CYP inhibitory promiscuity	+	0.6527	65.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5439	54.39%
Carcinogenicity (trinary)	Non-required	0.6704	67.04%
Eye corrosion	-	0.5864	58.64%
Eye irritation	+	0.9918	99.18%
Skin irritation	+	0.5806	58.06%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6724	67.24%
Micronuclear	-	0.7819	78.19%
Hepatotoxicity	+	0.5056	50.56%
skin sensitisation	-	0.6358	63.58%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.6775	67.75%
Acute Oral Toxicity (c)	III	0.8433	84.33%
Estrogen receptor binding	+	0.5780	57.80%
Androgen receptor binding	-	0.4871	48.71%
Thyroid receptor binding	-	0.8100	81.00%
Glucocorticoid receptor binding	-	0.8997	89.97%
Aromatase binding	+	0.8838	88.38%
PPAR gamma	-	0.6361	63.61%
Honey bee toxicity	-	0.9365	93.65%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	0.9744	97.44%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293299	Q03164	Histone-lysine N-methyltransferase MLL	39810.7 nM	Potency	via CMAUP
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	17782.8 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	93.59%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.78%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.12%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.50%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.48%	96.09%
CHEMBL3891	P07384	Calpain 1	84.91%	93.04%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.37%	92.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.38%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.26%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.77%	85.31%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.25%	94.62%

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.

Acacia aulacocarpa

Aconitum fischeri

Aconitum sajanense

Anemonastrum flaccidum

Anthocleista grandiflora

Antidesma laciniatum

Apocynum androsaemifolium

Ardisia neriifolia