[4-(Dimethylamino)phenyl][4-(propan-2-yl)phenyl]methanone

Details

• Internal ID: 9c684b63-53cd-42ad-930e-48d74f9b4498
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [4-(dimethylamino)phenyl]-(4-propan-2-ylphenyl)methanone
• SMILES (Canonical): CC(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C
• SMILES (Isomeric): CC(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C
• InChI: InChI=1S/C18H21NO/c1-13(2)14-5-7-15(8-6-14)18(20)16-9-11-17(12-10-16)19(3)4/h5-13H,1-4H3
• InChI Key: ZPXAOBFFZOCCPE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁NO
• Molecular Weight: 267.40 g/mol
• Exact Mass: 267.162314293 g/mol
• Topological Polar Surface Area (TPSA): 20.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• SCHEMBL23353350
• [4-(Dimethylamino)phenyl][4-(propan-2-yl)phenyl]methanone
• DTXSID40827859
• 4-(N,N-dimethylamino)-4'-isopropyl benzophenone
• (4-Dimethylamino-phenyl)-(4-isopropyl-phenyl)-methanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9648	96.48%
Caco-2	+	0.8707	87.07%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7650	76.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9345	93.45%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7014	70.14%
P-glycoprotein inhibitior	-	0.6816	68.16%
P-glycoprotein substrate	-	0.8914	89.14%
CYP3A4 substrate	-	0.6690	66.90%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.3563	35.63%
CYP3A4 inhibition	-	0.8337	83.37%
CYP2C9 inhibition	-	0.8933	89.33%
CYP2C19 inhibition	+	0.5160	51.60%
CYP2D6 inhibition	-	0.8281	82.81%
CYP1A2 inhibition	+	0.7861	78.61%
CYP2C8 inhibition	-	0.9381	93.81%
CYP inhibitory promiscuity	+	0.7402	74.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6020	60.20%
Carcinogenicity (trinary)	Danger	0.5996	59.96%
Eye corrosion	-	0.8889	88.89%
Eye irritation	+	0.9491	94.91%
Skin irritation	-	0.5610	56.10%
Skin corrosion	-	0.5478	54.78%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7004	70.04%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6043	60.43%
Acute Oral Toxicity (c)	III	0.8055	80.55%
Estrogen receptor binding	+	0.7787	77.87%
Androgen receptor binding	+	0.8752	87.52%
Thyroid receptor binding	+	0.7012	70.12%
Glucocorticoid receptor binding	+	0.7493	74.93%
Aromatase binding	+	0.8830	88.30%
PPAR gamma	+	0.5708	57.08%
Honey bee toxicity	-	0.9468	94.68%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5227	52.27%
Fish aquatic toxicity	+	0.8088	80.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL4072	P07858	Cathepsin B	90.38%	93.67%
CHEMBL4208	P20618	Proteasome component C5	87.67%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	87.20%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.58%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.13%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.91%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.02%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.54%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.40%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.91%	90.24%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	80.70%	98.33%

Plants that contains it

• Phellodendron chinense

Cross-Links

• PubChem: 71407278
• LOTUS: LTS0240932
• wikiData: Q82812390