TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI01573
Ingredient name	Adenine deoxyribonucleoside
Formula	C10H13N5O3
PubChem CID	12800099
InChIKey	OLXZPDWKRNYJJZ-XVMARJQXSA-N
IUPAC name	(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Canonical SMILES	C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O
Isomeric SMILES	C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C(N=CN=C32)N)CO)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	251.1	Volume	226.656	Density	1.108
nHA	8	nHD	4	nRot	2
nRing	3	MaxRing	9	nHet	8
Eye Irritation	0.28	fChar	0	nRig	15
Flexibility	0.133	Stereo Centers	3	TPSA	119.31
logS	-2.0	logP		logD	0.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	251.1	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	8	Yes
Number of Hydrogen Bond Donors (NumHDonors)	4	Yes
Wildman-Crippen LogP value (MolLogP)	0.0	No
Number of Rotatable Bonds (NumRotatableBonds)	2	Yes

Quantitative estimation of drug-likeness : 0.629

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.023	H-HT	0.815	DILI	0.989
AMES	0.374	Rat Oral Acute Toxicity	0.09	FDAMDD	0.905
Skin Sensitization	0.673	Carcinogencity	0.679	Eye Corrosion	0.004
Eye Irritation	0.28	Respiratory Toxicity	0.312	Bioconcentration Factors	0.052
IGC50	1.238	LC50FM		LC50DM	1.728
NR-AR	0.006	NR-AR-LBD	0.004	NR-AhR	0.466
NR-Aromatase	0.732	NR-ER	0.099	NR-ER-LBD	0.01
NR-PPAR-gamma	0.486	SR-ARE	0.629	SR-ATAD5	0.153
SR-HSE	0.04	SR-MMP	0.28

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD00671	Adenocarcinoma, metastatic	1.0011509649e-03
TCMD02543	Bare Lymphocyte Syndrome, Type Ii	1.0011509649e-03
TCMD04159	cerebral ischaemia	1.0011509649e-03
TCMD07215	Dysglycemia	1.0011509649e-03
TCMD13873	Macroangiopathy	1.0011509649e-03

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