TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI01040
Ingredient name	4-Thujanol (cis-Sabinene hydrate)
Formula	C10H18O
PubChem CID	11228920
InChIKey	KXSDPILWMGFJMM-KXUCPTDWSA-N
IUPAC name	(1S,2S,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
Canonical SMILES	CC(C)C12CCC(C1C2)(C)O
Isomeric SMILES	CC(C)[C@]12CC[C@]([C@H]1C2)(C)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	154.14	Volume	173.194	Density	0.89
nHA	1	nHD	1	nRot	1
nRing	2	MaxRing	6	nHet	1
Eye Irritation	0.985	fChar	0	nRig	7
Flexibility	0.143	Stereo Centers	3	TPSA	20.23
logS	-2.0	logP		logD	2.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	154.14	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	1	Yes
Number of Hydrogen Bond Donors (NumHDonors)	1	Yes
Wildman-Crippen LogP value (MolLogP)	3.0	No
Number of Rotatable Bonds (NumRotatableBonds)	1	Yes

Quantitative estimation of drug-likeness : 0.614

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.022	H-HT	0.132	DILI	0.112
AMES	0.009	Rat Oral Acute Toxicity	0.279	FDAMDD	0.048
Skin Sensitization	0.335	Carcinogencity	0.403	Eye Corrosion	0.96
Eye Irritation	0.985	Respiratory Toxicity	0.716	Bioconcentration Factors	1.169
IGC50	2.883	LC50FM		LC50DM	3.716
NR-AR	0.397	NR-AR-LBD	0.031	NR-AhR	0.003
NR-Aromatase	0.018	NR-ER	0.258	NR-ER-LBD	0.163
NR-PPAR-gamma	0.003	SR-ARE	0.043	SR-ATAD5	0.018
SR-HSE	0.025	SR-MMP	0.228

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD13956	Magnesium Deficiency	1.0019960814e-02
TCMD20466	Respiratory Distress Syndrome, Newborn	1.0022303695e-02
TCMD14782	Metabolism, Inborn Errors	1.0023459964e-03
TCMD11259	Hypogonadism	1.0049172122e-02
TCMD23175	Thyroid Neoplasm	1.0056081770e-02

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