TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI01087
Ingredient name	(1S,2S)-1,2-bis(furan-2-yl)ethane-1,2-diol
Formula	C10H10O4
PubChem CID	10607833
InChIKey	PAGAJWBCCKFHIT-NXEZZACHSA-N
IUPAC name	(1S,2S)-1,2-bis(furan-2-yl)ethane-1,2-diol
Canonical SMILES	C1=COC(=C1)C(C(C2=CC=CO2)O)O
Isomeric SMILES	C1=COC(=C1)[C@H]([C@@H](C2=CC=CO2)O)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	194.18	Volume	189.018	Density	1.027
nHA	4	nHD	2	nRot	3
nRing	2	MaxRing	5	nHet	4
Eye Irritation	0.72	fChar	0	nRig	10
Flexibility	0.3	Stereo Centers	2	TPSA	66.74
logS	-1.0	logP		logD	1.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	194.18	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	4	Yes
Number of Hydrogen Bond Donors (NumHDonors)	2	Yes
Wildman-Crippen LogP value (MolLogP)	1.0	No
Number of Rotatable Bonds (NumRotatableBonds)	3	Yes

Quantitative estimation of drug-likeness : 0.779

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.054	H-HT	0.159	DILI	0.382
AMES	0.046	Rat Oral Acute Toxicity	0.702	FDAMDD	0.014
Skin Sensitization	0.093	Carcinogencity	0.815	Eye Corrosion	0.004
Eye Irritation	0.72	Respiratory Toxicity	0.823	Bioconcentration Factors	0.35
IGC50	1.667	LC50FM		LC50DM	3.3
NR-AR	0.527	NR-AR-LBD	0.221	NR-AhR	0.007
NR-Aromatase	0.005	NR-ER	0.403	NR-ER-LBD	0.008
NR-PPAR-gamma	0.003	SR-ARE	0.143	SR-ATAD5	0.013
SR-HSE	0.023	SR-MMP	0.06

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD07002	Disruptive Behavior Disorder	1.0013247705e-08
TCMD09232	Gangrene	1.0090163480e-02
TCMD08738	Femur Head Necrosis	1.0142709962e-02
TCMD06843	Differentiated Thyroid Gland Carcinoma	1.0172281966e-02
TCMD02732	Benign Prostatic Hyperplasia	1.0188274434e-03

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