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

Details

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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

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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

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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

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

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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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.
Phellodendron chinense

Cross-Links

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PubChem 71407278
LOTUS LTS0240932
wikiData Q82812390