TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI03766
Ingredient name	1,4-Dimethyl-7alpha,8alpha-isopropylidene-3,5,6,7,8,8aalpha-hexahydroazulene
Formula	C15H22
PubChem CID	21580499
InChIKey	ABTDAARSCHTOMI-IHRRRGAJSA-N
IUPAC name	(1aS,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene
Canonical SMILES	CC1=C2CC=C(C2C3C(C3(C)C)CC1)C
Isomeric SMILES	CC1=C2CC=C([C@@H]2[C@@H]3[C@@H](C3(C)C)CC1)C

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	202.33	Volume	237.054	Density	0.853
nHA	0	nHD	0	nRot	0
nRing	3	MaxRing	11	nHet	0
Eye Irritation	0.543	fChar	0	nRig	13
Flexibility	0	Stereo Centers	3	TPSA	0
logS	-5.0	logP		logD	5.0

Drug-likeness

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

Term	Value	Judgment
The average molecular weight (MolWt)	202.33	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	0	Yes
Number of Hydrogen Bond Donors (NumHDonors)	0	Yes
Wildman-Crippen LogP value (MolLogP)	6.0	No
Number of Rotatable Bonds (NumRotatableBonds)	0	Yes

Quantitative estimation of drug-likeness : 0.513

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.04	H-HT	0.105	DILI	0.529
AMES	0.004	Rat Oral Acute Toxicity	0.842	FDAMDD	0.446
Skin Sensitization	0.501	Carcinogencity	0.359	Eye Corrosion	0.938
Eye Irritation	0.543	Respiratory Toxicity	0.958	Bioconcentration Factors	2.539
IGC50	3.326	LC50FM		LC50DM	6.175
NR-AR	0.326	NR-AR-LBD	0.02	NR-AhR	0.006
NR-Aromatase	0.005	NR-ER	0.277	NR-ER-LBD	0.574
NR-PPAR-gamma	0.003	SR-ARE	0.033	SR-ATAD5	0.006
SR-HSE	0.139	SR-MMP	0.359

Related Diseases

ID	Disease	P_value
TCMD10327	Hepatocarcinogenesis	1.0487962951e-02
TCMD09347	Gastrointestinal tract vascular insufficiency	1.0576510667e-02
TCMD12247	Intervertebral Disc Disease	1.0576510667e-02
TCMD05423	Complex Partial Status Epilepticus	1.0881047374e-02
TCMD06575	Developmental and Epileptic Encephalopathy 30	1.0973678448e-04

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