TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI24850
Ingredient name	Idronoxil
Formula	C15H12O3
PubChem CID	219100
InChIKey	ZZUBHVMHNVYXRR-UHFFFAOYSA-N
IUPAC name	3-(4-hydroxyphenyl)-2H-chromen-7-ol
Canonical SMILES	C1C(=CC2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O
Isomeric SMILES	C1C(=CC2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	240.25	Volume	250.242	Density	0.959
nHA	3	nHD	2	nRot	1
nRing	3	MaxRing	10	nHet	3
Eye Irritation	0.921	fChar	0	nRig	17
Flexibility	0.059	Stereo Centers	0	TPSA	49.69
logS	-3.0	logP		logD	3.0

Drug-likeness

Lipinski rule-of-five:(All of the following data projections are from ADMET)

Term	Value	Judgment
The average molecular weight (MolWt)	240.25	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	3	Yes
Number of Hydrogen Bond Donors (NumHDonors)	2	Yes
Wildman-Crippen LogP value (MolLogP)	3.0	No
Number of Rotatable Bonds (NumRotatableBonds)	1	Yes

Quantitative estimation of drug-likeness : 0.805

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.029	H-HT	0.159	DILI	0.349
AMES	0.777	Rat Oral Acute Toxicity	0.385	FDAMDD	0.691
Skin Sensitization	0.949	Carcinogencity	0.736	Eye Corrosion	0.008
Eye Irritation	0.921	Respiratory Toxicity	0.297	Bioconcentration Factors	1.183
IGC50	4.642	LC50FM		LC50DM	4.995
NR-AR	0.7	NR-AR-LBD	0.489	NR-AhR	0.951
NR-Aromatase	0.6	NR-ER	0.982	NR-ER-LBD	0.991
NR-PPAR-gamma	0.025	SR-ARE	0.949	SR-ATAD5	0.971
SR-HSE	0.86	SR-MMP	0.976

Related Diseases

ID	Disease	P_value
TCMD20338	Regional enteritis	1.0173469219e-04
TCMD23130	Thyroid carcinoma	1.0192690651e-10
TCMD21169	Secondary malignant neoplasm of liver	1.0217335898e-06
TCMD08304	Extraskeletal Myxoid Chondrosarcoma	1.0290686032e-02
TCMD08119	Erythroleukemia (Erythroid/Myeloid)	1.0299513963e-04

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