Benzyl

Details

• Internal ID: a8c184fc-6e80-48eb-bb52-c80f6a29c6fd
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• SMILES (Canonical): [CH2]C1=CC=CC=C1
• SMILES (Isomeric): [CH2]C1=CC=CC=C1
• InChI: InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2
• InChI Key: SLRMQYXOBQWXCR-UHFFFAOYSA-N
• Popularity: 32 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₇
• Molecular Weight: 91.13 g/mol
• Exact Mass: 91.0547752233 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 2154-56-5
• Benzyl radical
• Methyl, phenyl-
• Phenylmethyl
• Methyl,phenyl-
• DTXSID50175878
• FT-0767684

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.9604	96.04%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Lysosomes	0.5061	50.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9714	97.14%
OATP1B3 inhibitior	+	0.9682	96.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8725	87.25%
P-glycoprotein inhibitior	-	0.9908	99.08%
P-glycoprotein substrate	-	0.9963	99.63%
CYP3A4 substrate	-	0.8497	84.97%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.7106	71.06%
CYP3A4 inhibition	-	0.9769	97.69%
CYP2C9 inhibition	-	0.9444	94.44%
CYP2C19 inhibition	-	0.9484	94.84%
CYP2D6 inhibition	-	0.9647	96.47%
CYP1A2 inhibition	-	0.7641	76.41%
CYP2C8 inhibition	-	0.9561	95.61%
CYP inhibitory promiscuity	-	0.7685	76.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5564	55.64%
Carcinogenicity (trinary)	Warning	0.5524	55.24%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9833	98.33%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8263	82.63%
Micronuclear	-	0.9191	91.91%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.9759	97.59%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5708	57.08%
Acute Oral Toxicity (c)	III	0.8411	84.11%
Estrogen receptor binding	-	0.9553	95.53%
Androgen receptor binding	-	0.9337	93.37%
Thyroid receptor binding	-	0.8893	88.93%
Glucocorticoid receptor binding	-	0.9029	90.29%
Aromatase binding	-	0.9128	91.28%
PPAR gamma	-	0.9122	91.22%
Honey bee toxicity	-	0.9349	93.49%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	+	0.8900	89.00%
Fish aquatic toxicity	+	0.8623	86.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.56%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.54%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.58%	94.08%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.68%	93.81%
CHEMBL2581	P07339	Cathepsin D	80.73%	98.95%

Plants that contains it

• Bletilla striata

Cross-Links

• PubChem: 123147
• NPASS: NPC288702