3-Methylbiphenyl

Details

• Internal ID: e4dc566c-218e-47da-821f-c279f3457ca2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 1-methyl-3-phenylbenzene
• InChI: InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3
• InChI Key: NPDIDUXTRAITDE-UHFFFAOYSA-N
• Popularity: 75 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 643-93-6
• 3-Phenyltoluene
• 1,1'-Biphenyl, 3-methyl-
• 3-Methyldiphenyl
• m-Phenyltoluene
• Biphenyl, 3-methyl-
• m-Methylbiphenyl
• (3-Methylphenyl)benzene
• UNII-KFP6EO4J6P
• KFP6EO4J6P
• EINECS 211-404-3
• DTXSID4060941
• 3Phenyltoluene
• RefChem:94842
• 1,1'Biphenyl, 3methyl
• DTXCID2044268
• 211-404-3
• InChI=1/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H
• NPDIDUXTRAITDE-UHFFFAOYSA-N
• 3-Methyl-1,1'biphenyl
• 1-methyl-3-phenylbenzene
• 3-METHYL-1,1'-BIPHENYL
• MFCD00008533
• 1-methyl-3-phenyl-benzene
• 532427-37-5
• 3-Methyl-biphenyl
• 3-Phenyltoluene, 95%
• 3-methyl-1-phenylbenzene
• SCHEMBL95329
• SCHEMBL193137
• SCHEMBL200730
• SCHEMBL534200
• SCHEMBL694507
• SCHEMBL1368022
• SCHEMBL1532000
• SCHEMBL1803708
• SCHEMBL2115058
• SCHEMBL2703844
• SCHEMBL5182001
• SCHEMBL6241463
• SCHEMBL7951424
• SCHEMBL9435986
• SCHEMBL9458190
• SCHEMBL27954145
• SCHEMBL28128672
• SCHEMBL29699277
• 3-methyl-1,1atrade markbiphenyl
• 3-Phenyltoluene;3-Methyldiphenyl
• MSK3051
• SBB055147
• AKOS015842426
• CS-W017792
• FM69805
• AS-13071
• SY018975
• DB-031401
• AM20040948
• M0296
• NS00022617
• ST45022222
• 1,1'-Biphenyl,3-methyl-,radical ion(1+)(9ci)
• 643M936
• A834740
• F067995
• Q27282235

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.8810	88.10%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.9143	91.43%
Subcellular localzation	Mitochondria	0.6556	65.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9754	97.54%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5643	56.43%
P-glycoprotein inhibitior	-	0.9778	97.78%
P-glycoprotein substrate	-	0.9786	97.86%
CYP3A4 substrate	-	0.7560	75.60%
CYP2C9 substrate	-	0.8420	84.20%
CYP2D6 substrate	-	0.7015	70.15%
CYP3A4 inhibition	-	0.9363	93.63%
CYP2C9 inhibition	-	0.8085	80.85%
CYP2C19 inhibition	-	0.8096	80.96%
CYP2D6 inhibition	-	0.9610	96.10%
CYP1A2 inhibition	+	0.5667	56.67%
CYP2C8 inhibition	-	0.7353	73.53%
CYP inhibitory promiscuity	+	0.6218	62.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5300	53.00%
Carcinogenicity (trinary)	Warning	0.3623	36.23%
Eye corrosion	+	0.7466	74.66%
Eye irritation	+	0.9875	98.75%
Skin irritation	+	0.6305	63.05%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5446	54.46%
Micronuclear	-	0.9091	90.91%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.8834	88.34%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5172	51.72%
Acute Oral Toxicity (c)	III	0.8353	83.53%
Estrogen receptor binding	+	0.7419	74.19%
Androgen receptor binding	+	0.5907	59.07%
Thyroid receptor binding	-	0.7185	71.85%
Glucocorticoid receptor binding	-	0.6677	66.77%
Aromatase binding	+	0.5785	57.85%
PPAR gamma	-	0.7117	71.17%
Honey bee toxicity	-	0.9647	96.47%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8500	85.00%
Fish aquatic toxicity	+	0.9807	98.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.04%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.44%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.30%	94.62%
CHEMBL1907	P15144	Aminopeptidase N	89.00%	93.31%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	87.69%	96.42%
CHEMBL240	Q12809	HERG	83.46%	89.76%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%

Plants that contains it

• Meconopsis punicea

Cross-Links

• PubChem: 12564
• NPASS: NPC197946