Penicisochroman D

Details

• Internal ID: bd402cdd-101c-4f1e-af6c-06237a4104d8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 3-methyl-3,4-dihydro-1H-isochromen-8-ol
• SMILES (Canonical): CC1CC2=C(CO1)C(=CC=C2)O
• SMILES (Isomeric): CC1CC2=C(CO1)C(=CC=C2)O
• InChI: InChI=1S/C10H12O2/c1-7-5-8-3-2-4-10(11)9(8)6-12-7/h2-4,7,11H,5-6H2,1H3
• InChI Key: DKYYYKAZIVROLW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6416	64.16%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6263	62.63%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9524	95.24%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9637	96.37%
P-glycoprotein inhibitior	-	0.9891	98.91%
P-glycoprotein substrate	-	0.8341	83.41%
CYP3A4 substrate	-	0.5740	57.40%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.4113	41.13%
CYP3A4 inhibition	-	0.8721	87.21%
CYP2C9 inhibition	-	0.6851	68.51%
CYP2C19 inhibition	+	0.7480	74.80%
CYP2D6 inhibition	-	0.8593	85.93%
CYP1A2 inhibition	+	0.9264	92.64%
CYP2C8 inhibition	-	0.9157	91.57%
CYP inhibitory promiscuity	-	0.8020	80.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5287	52.87%
Eye corrosion	-	0.9548	95.48%
Eye irritation	+	0.8705	87.05%
Skin irritation	-	0.6085	60.85%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6645	66.45%
Micronuclear	-	0.7301	73.01%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.7438	74.38%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7160	71.60%
Acute Oral Toxicity (c)	III	0.6751	67.51%
Estrogen receptor binding	-	0.8936	89.36%
Androgen receptor binding	-	0.6795	67.95%
Thyroid receptor binding	-	0.8406	84.06%
Glucocorticoid receptor binding	-	0.9053	90.53%
Aromatase binding	-	0.9595	95.95%
PPAR gamma	-	0.7859	78.59%
Honey bee toxicity	-	0.9674	96.74%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8464	84.64%

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	95.63%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.49%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.97%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.76%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.58%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.42%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.32%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.38%	100.00%
CHEMBL217	P14416	Dopamine D2 receptor	80.51%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45359144
• LOTUS: LTS0017569
• wikiData: Q77511119