TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI35118
Ingredient name	trans-Myrtanol
Formula	C10H18O
PubChem CID	6452351
InChIKey	LDWAIHWGMRVEFR-YIZRAAEISA-N
IUPAC name	[(1S,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
Canonical SMILES	CC1(C2CCC(C1C2)CO)C
Isomeric SMILES	CC1([C@@H]2CC[C@H]([C@@H]1C2)CO)C

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	3	MaxRing	0	nHet	1
Eye Irritation	0.992	fChar	0	nRig	8
Flexibility	0.125	Stereo Centers	3	TPSA	20.23
logS	-2.0	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)	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 : 0.613

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.023	H-HT	0.101	DILI	0.045
AMES	0.004	Rat Oral Acute Toxicity	0.048	FDAMDD	0.203
Skin Sensitization	0.738	Carcinogencity	0.048	Eye Corrosion	0.99
Eye Irritation	0.992	Respiratory Toxicity	0.775	Bioconcentration Factors	1.32
IGC50	3.894	LC50FM		LC50DM	4.271
NR-AR	0.261	NR-AR-LBD	0.003	NR-AhR	0.004
NR-Aromatase	0.018	NR-ER	0.12	NR-ER-LBD	0.032
NR-PPAR-gamma	0.004	SR-ARE	0.026	SR-ATAD5	0.005
SR-HSE	0.019	SR-MMP	0.131

Related Chinese Medicinal Materials

Related Diseases

ID	Disease	P_value
TCMD07477	Embolism and Thrombosis	1.0001144337e-02
TCMD17911	Pancreatic carcinoma	1.0039160329e-03
TCMD19747	Pseudovaginal Perineoscrotal Hypospadias	1.0049665115e-05
TCMD14900	Methemoglobinemia	1.0062191990e-02
TCMD22042	SPINOCEREBELLAR ATAXIA 17	1.0065796358e-02

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