Sorazolon B

Details

• Internal ID: 1df359df-680d-4352-bda6-df9e8b088d8f
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: (2S,3R)-2-methyl-1-methylidene-4,9-dihydro-3H-carbazole-2,3-diol
• SMILES (Canonical): CC1(C(CC2=C(C1=C)NC3=CC=CC=C23)O)O
• SMILES (Isomeric): C[C@]1([C@@H](CC2=C(C1=C)NC3=CC=CC=C23)O)O
• InChI: InChI=1S/C14H15NO2/c1-8-13-10(7-12(16)14(8,2)17)9-5-3-4-6-11(9)15-13/h3-6,12,15-17H,1,7H2,2H3/t12-,14+/m1/s1
• InChI Key: ZUGYGGVNRKEQJM-OCCSQVGLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₂
• Molecular Weight: 229.27 g/mol
• Exact Mass: 229.110278721 g/mol
• Topological Polar Surface Area (TPSA): 56.20 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEMBL3799004

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	-	0.6480	64.80%
Blood Brain Barrier	+	0.6129	61.29%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4033	40.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9150	91.50%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6811	68.11%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.7618	76.18%
CYP3A4 substrate	+	0.5611	56.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7361	73.61%
CYP3A4 inhibition	-	0.7925	79.25%
CYP2C9 inhibition	-	0.6555	65.55%
CYP2C19 inhibition	+	0.6133	61.33%
CYP2D6 inhibition	-	0.7362	73.62%
CYP1A2 inhibition	+	0.6244	62.44%
CYP2C8 inhibition	-	0.6196	61.96%
CYP inhibitory promiscuity	+	0.7683	76.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5032	50.32%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.7008	70.08%
Skin irritation	-	0.7576	75.76%
Skin corrosion	-	0.8885	88.85%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4516	45.16%
Micronuclear	+	0.6459	64.59%
Hepatotoxicity	+	0.5324	53.24%
skin sensitisation	-	0.7365	73.65%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6961	69.61%
Acute Oral Toxicity (c)	III	0.5355	53.55%
Estrogen receptor binding	+	0.8184	81.84%
Androgen receptor binding	-	0.4833	48.33%
Thyroid receptor binding	+	0.5136	51.36%
Glucocorticoid receptor binding	+	0.7404	74.04%
Aromatase binding	+	0.5952	59.52%
PPAR gamma	+	0.8215	82.15%
Honey bee toxicity	-	0.9161	91.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8732	87.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.95%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.24%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.95%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.62%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.18%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.86%	96.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.99%	88.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.28%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.99%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.31%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.17%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.16%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.92%	90.08%
CHEMBL5028	O14672	ADAM10	80.91%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.82%	95.89%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.39%	85.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127047740
• LOTUS: LTS0181267
• wikiData: Q105383657