N-[(Z)-2-[(4aS,6S,8aR)-6-chloro-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]ethenyl]-1,1-dichloromethanimine

Details

• Internal ID: 2c3b6950-aed2-4fc9-bbaf-b8abaf8befa0
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Isocyanide dichlorides
• IUPAC Name: N-[(Z)-2-[(4aS,6S,8aR)-6-chloro-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]ethenyl]-1,1-dichloromethanimine
• SMILES (Canonical): CC1(C2CCC(=CC2(CCC1Cl)C)C=CN=C(Cl)Cl)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@H]1CCC(=C2)/C=C\N=C(Cl)Cl)(C)C)Cl
• InChI: InChI=1S/C16H22Cl3N/c1-15(2)12-5-4-11(7-9-20-14(18)19)10-16(12,3)8-6-13(15)17/h7,9-10,12-13H,4-6,8H2,1-3H3/b9-7-/t12-,13+,16-/m1/s1
• InChI Key: RVGXHNARULHJSF-OXGPTZTASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂Cl₃N
• Molecular Weight: 334.70 g/mol
• Exact Mass: 333.081783 g/mol
• Topological Polar Surface Area (TPSA): 12.40 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.10
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.6754	67.54%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5761	57.61%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8667	86.67%
OATP1B3 inhibitior	+	0.9212	92.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7157	71.57%
P-glycoprotein inhibitior	-	0.9024	90.24%
P-glycoprotein substrate	-	0.8498	84.98%
CYP3A4 substrate	+	0.5948	59.48%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7810	78.10%
CYP3A4 inhibition	-	0.8551	85.51%
CYP2C9 inhibition	-	0.7579	75.79%
CYP2C19 inhibition	-	0.5565	55.65%
CYP2D6 inhibition	-	0.8368	83.68%
CYP1A2 inhibition	-	0.7139	71.39%
CYP2C8 inhibition	-	0.6008	60.08%
CYP inhibitory promiscuity	+	0.7257	72.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6105	61.05%
Eye corrosion	-	0.9686	96.86%
Eye irritation	-	0.9702	97.02%
Skin irritation	-	0.6911	69.11%
Skin corrosion	-	0.8450	84.50%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7872	78.72%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5519	55.19%
skin sensitisation	-	0.5429	54.29%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5552	55.52%
Acute Oral Toxicity (c)	III	0.4911	49.11%
Estrogen receptor binding	+	0.8043	80.43%
Androgen receptor binding	-	0.5284	52.84%
Thyroid receptor binding	+	0.6718	67.18%
Glucocorticoid receptor binding	+	0.7912	79.12%
Aromatase binding	+	0.6314	63.14%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7739	77.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.8200	82.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.01%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.40%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.64%	97.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.57%	83.57%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.15%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.45%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.21%	95.56%

Plants that contains it

• Sedum acre

Cross-Links

• PubChem: 162860882
• LOTUS: LTS0053053
• wikiData: Q105113490