TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI33794
Ingredient name	Simvastatin
Formula	C25H38O5
PubChem CID	54454
InChIKey	RYMZZMVNJRMUDD-HGQWONQESA-N
IUPAC name	[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Canonical SMILES	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
Isomeric SMILES	CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	418.6	Volume	448.692	Density	0.932
nHA	5	nHD	1	nRot	7
nRing	3	MaxRing	10	nHet	5
Eye Irritation	0.029	fChar	0	nRig	19
Flexibility	0.368	Stereo Centers	7	TPSA	72.83
logS	-6.0	logP		logD	4.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	418.6	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	5	Yes
Number of Hydrogen Bond Donors (NumHDonors)	1	Yes
Wildman-Crippen LogP value (MolLogP)	5.0	No
Number of Rotatable Bonds (NumRotatableBonds)	7	Yes

Quantitative estimation of drug-likeness : 0.639

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.831	H-HT	0.972	DILI	0.605
AMES	0.035	Rat Oral Acute Toxicity	0.132	FDAMDD	0.994
Skin Sensitization	0.965	Carcinogencity	0.327	Eye Corrosion	0.004
Eye Irritation	0.029	Respiratory Toxicity	0.944	Bioconcentration Factors	1.273
IGC50	3.885	LC50FM		LC50DM	5.377
NR-AR	0.61	NR-AR-LBD	0.261	NR-AhR	0.006
NR-Aromatase	0.936	NR-ER	0.625	NR-ER-LBD	0.227
NR-PPAR-gamma	0.81	SR-ARE	0.893	SR-ATAD5	0.007
SR-HSE	0.541	SR-MMP	0.816

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD22607	Sudden infant death syndrome	1.0009909659e-11
TCMD01177	Allergic Conjunctivitis	1.0020449523e-03
TCMD10308	Hepatitis E	1.0024200010e-05
TCMD17816	Overweight and obesity	1.0024200010e-05
TCMD14205	Malignant neoplasm of tongue	1.0024609657e-06

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