1-(3,4-dimethoxy-2-methyl-9H-carbazol-1-yl)propan-2-ol

Details

• Internal ID: ee4418ba-2949-45b4-a761-004a468dc686
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 1-(3,4-dimethoxy-2-methyl-9H-carbazol-1-yl)propan-2-ol
• InChI: InChI=1S/C18H21NO3/c1-10(20)9-13-11(2)17(21-3)18(22-4)15-12-7-5-6-8-14(12)19-16(13)15/h5-8,10,19-20H,9H2,1-4H3
• InChI Key: BSCARUQHRDHPML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁NO₃
• Molecular Weight: 299.40 g/mol
• Exact Mass: 299.15214353 g/mol
• Topological Polar Surface Area (TPSA): 54.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7001	70.01%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5837	58.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8260	82.60%
OATP1B3 inhibitior	+	0.9243	92.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6574	65.74%
P-glycoprotein inhibitior	-	0.8435	84.35%
P-glycoprotein substrate	-	0.7145	71.45%
CYP3A4 substrate	+	0.5304	53.04%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	+	0.5061	50.61%
CYP3A4 inhibition	+	0.5153	51.53%
CYP2C9 inhibition	-	0.7881	78.81%
CYP2C19 inhibition	+	0.6632	66.32%
CYP2D6 inhibition	-	0.5585	55.85%
CYP1A2 inhibition	+	0.7925	79.25%
CYP2C8 inhibition	+	0.5398	53.98%
CYP inhibitory promiscuity	+	0.6660	66.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4747	47.47%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.7167	71.67%
Skin irritation	-	0.8116	81.16%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3640	36.40%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5340	53.40%
skin sensitisation	-	0.8554	85.54%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9160	91.60%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	+	0.6430	64.30%
Androgen receptor binding	+	0.5830	58.30%
Thyroid receptor binding	+	0.6285	62.85%
Glucocorticoid receptor binding	+	0.6678	66.78%
Aromatase binding	+	0.6344	63.44%
PPAR gamma	+	0.5864	58.64%
Honey bee toxicity	-	0.9359	93.59%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7451	74.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.66%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.11%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.01%	95.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	92.61%	95.56%
CHEMBL2885	P07451	Carbonic anhydrase III	92.37%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.37%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.57%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.63%	93.99%
CHEMBL240	Q12809	HERG	88.46%	89.76%
CHEMBL2535	P11166	Glucose transporter	87.17%	98.75%
CHEMBL4302	P08183	P-glycoprotein 1	84.61%	92.98%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.63%	94.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.48%	88.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.12%	96.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.81%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162900720
• LOTUS: LTS0113651
• wikiData: Q104086306