4-Methylphenanthrene

Details

• Internal ID: 2c0973cb-6fbe-4878-9cdd-a4f8c961d8ad
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: 4-methylphenanthrene
• SMILES (Canonical): CC1=C2C(=CC=C1)C=CC3=CC=CC=C32
• SMILES (Isomeric): CC1=C2C(=CC=C1)C=CC3=CC=CC=C32
• InChI: InChI=1S/C15H12/c1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13/h2-10H,1H3
• InChI Key: LOCGAKKLRVLQAM-UHFFFAOYSA-N
• Popularity: 48 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.30
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 832-64-4
• Phenanthrene, 4-methyl-
• METHYLPHENANTHRENE
• Phenanthrene, methyl-
• UNII-4931P56DVP
• 4931P56DVP
• EINECS 212-621-6
• NSC 21046
• NSC-21046
• 31711-53-2
• NSC21046
• 4-methyl-phenanthrene
• DTXSID7073933
• LOCGAKKLRVLQAM-UHFFFAOYSA-N
• AKOS024329379
• FT-0692553
• Q27259217

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8291	82.91%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.8258	82.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9590	95.90%
OATP1B3 inhibitior	+	0.9714	97.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6710	67.10%
P-glycoprotein inhibitior	-	0.9383	93.83%
P-glycoprotein substrate	-	0.9542	95.42%
CYP3A4 substrate	-	0.6596	65.96%
CYP2C9 substrate	-	0.8375	83.75%
CYP2D6 substrate	-	0.6845	68.45%
CYP3A4 inhibition	-	0.8710	87.10%
CYP2C9 inhibition	-	0.9359	93.59%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.7333	73.33%
CYP2C8 inhibition	-	0.8214	82.14%
CYP inhibitory promiscuity	-	0.5448	54.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Warning	0.4452	44.52%
Eye corrosion	+	0.6220	62.20%
Eye irritation	+	0.9782	97.82%
Skin irritation	+	0.8623	86.23%
Skin corrosion	-	0.8430	84.30%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5389	53.89%
Micronuclear	-	0.6619	66.19%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	+	0.9211	92.11%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.5918	59.18%
Acute Oral Toxicity (c)	III	0.7963	79.63%
Estrogen receptor binding	+	0.8592	85.92%
Androgen receptor binding	+	0.5898	58.98%
Thyroid receptor binding	-	0.5216	52.16%
Glucocorticoid receptor binding	+	0.7588	75.88%
Aromatase binding	+	0.6435	64.35%
PPAR gamma	-	0.5456	54.56%
Honey bee toxicity	-	0.9661	96.61%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.9400	94.00%
Fish aquatic toxicity	+	0.9759	97.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	94.62%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.72%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.09%	94.73%
CHEMBL3959	P16083	Quinone reductase 2	89.04%	89.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.41%	91.11%
CHEMBL1936	P10721	Stem cell growth factor receptor	85.50%	84.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.79%	93.65%
CHEMBL1907	P15144	Aminopeptidase N	84.75%	93.31%
CHEMBL2885	P07451	Carbonic anhydrase III	83.75%	87.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.82%	85.94%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.78%	96.67%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	82.45%	94.67%
CHEMBL2535	P11166	Glucose transporter	82.13%	98.75%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.10%	96.25%
CHEMBL230	P35354	Cyclooxygenase-2	80.33%	89.63%

Plants that contains it

• Pinellia ternata

Cross-Links

• PubChem: 13256
• NPASS: NPC83327