TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI00096
Ingredient name	Bisabolol
Formula	C15H26O
PubChem CID	1549992
InChIKey	RGZSQWQPBWRIAQ-LSDHHAIUSA-N
IUPAC name	(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
Canonical SMILES	C1=CC(=C(C(=C1)O)O)O,CC1=CCC(CC1)C(C)(CCC=C(C)C)O
Isomeric SMILES	CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	222.2	Volume	262.957	Density	0.845
nHA	1	nHD	1	nRot	4
nRing	1	MaxRing	6	nHet	1
Eye Irritation	0.971	fChar	0	nRig	7
Flexibility	0.571	Stereo Centers	2	TPSA	20.23
logS	-5.0	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)	222.2	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	1	Yes
Number of Hydrogen Bond Donors (NumHDonors)	1	Yes
Wildman-Crippen LogP value (MolLogP)	5.0	No
Number of Rotatable Bonds (NumRotatableBonds)	4	Yes

Quantitative estimation of drug-likeness : 0.706

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.02	H-HT	0.688	DILI	0.033
AMES	0.003	Rat Oral Acute Toxicity	0.006	FDAMDD	0.035
Skin Sensitization	0.935	Carcinogencity	0.152	Eye Corrosion	0.894
Eye Irritation	0.971	Respiratory Toxicity	0.027	Bioconcentration Factors	2.225
IGC50	3.666	LC50FM		LC50DM	5.743
NR-AR	0.152	NR-AR-LBD	0.004	NR-AhR	0.014
NR-Aromatase	0.027	NR-ER	0.053	NR-ER-LBD	0.007
NR-PPAR-gamma	0.005	SR-ARE	0.046	SR-ATAD5	0.004
SR-HSE	0.241	SR-MMP	0.291

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD16037	Myotonia Congenita	1.0021784184e-02
TCMD01618	Angiomatosis	1.0049665115e-05
TCMD02379	Autonomic nervous system imbalance	1.0049665115e-05
TCMD09112	Functional Colonic Disease	1.0049665115e-05
TCMD18965	Pneumovirus Infections	1.0049665115e-05

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