TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI02961
Ingredient name	(S)-bupropion
Formula	C13H18ClNO
PubChem CID	667684
InChIKey	SNPPWIUOZRMYNY-VIFPVBQESA-N
IUPAC name	(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
Canonical SMILES	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
Isomeric SMILES	C[C@@H](C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	239.74	Volume	249.3	Density	0.959
nHA	2	nHD	1	nRot	4
nRing	1	MaxRing	6	nHet	3
Eye Irritation	0.011	fChar	0	nRig	7
Flexibility	0.571	Stereo Centers	1	TPSA	29.1
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)	239.74	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	2	Yes
Number of Hydrogen Bond Donors (NumHDonors)	1	Yes
Wildman-Crippen LogP value (MolLogP)	3.0	No
Number of Rotatable Bonds (NumRotatableBonds)	4	Yes

Quantitative estimation of drug-likeness : 0.82

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.066	H-HT	0.638	DILI	0.052
AMES	0.008	Rat Oral Acute Toxicity	0.606	FDAMDD	0.876
Skin Sensitization	0.165	Carcinogencity	0.037	Eye Corrosion	0.004
Eye Irritation	0.011	Respiratory Toxicity	0.9	Bioconcentration Factors	1.401
IGC50	3.728	LC50FM		LC50DM	3.707
NR-AR	0.001	NR-AR-LBD	0.001	NR-AhR	0.025
NR-Aromatase	0.004	NR-ER	0.362	NR-ER-LBD	0.072
NR-PPAR-gamma	0.003	SR-ARE	0.037	SR-ATAD5	0.003
SR-HSE	0.01	SR-MMP	0.04

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD22207	Squamous cell carcinoma of lung	1.0454478747e-04
TCMD23677	Unipolar Depression	1.1056905941e-04
TCMD13474	Liver carcinoma	1.1073508465e-02
TCMD03583	Carcinoma of lung	1.1104212881e-05
TCMD09562	Glaucoma, Open-Angle	1.1520675746e-02

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