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5-aminohydrindene

Family: Chenopodiaceae
Kingdom: Plantae
Class: Benzocyclopentane

Canonical Smiles	Nc1ccc2c(c1)CCC2
InChI	InChI=1S/C9H11N/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3,10H2
InChIKey	LEWZOBYWGWKNCK-UHFFFAOYSA-N
Formula	C₉H₁₁N
HBA	1
HBD	1
MW	133.19
Rotatable Bonds	0
TPSA	26.02
LogP	1.76
Number Rings	2
Number Aromatic Rings	1
Heavy Atom Count	10
Formal Charge	0
Fraction CSP3	0.33
Exact Mass	133.09
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Haloxylon scoparium	Chenopodiaceae	Plantae	1665493

Showing of synonyms

Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]

Pubchem: 90496

Cas: 24425-40-9

Zinc: ZINC000002140945

Nmrshiftdb2: 20200783

Comptox: DTXSID80179182

No compound-protein relationship available.

SMILES: C1CCc(c12)cccc2

Level: 0

Mol. Weight: 118.18 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.55
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.040
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -3.64

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.550
Plasma Protein Binding: 35.42
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Inhibitor
CYP 1A2 Substrate: Substrate
CYP 2C19 Inhibitor: Inhibitor
CYP 2C19 Substrate: Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Inhibitor
CYP 2D6 Substrate: Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 6.400
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Safe
Bioconcentration Factor: 1.520
Biodegradation: Safe
Carcinogenesis: Toxic
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Toxic
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.680
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.420
Micronucleos: Safe
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: 3.710
Rat (Acute): 2.220
Rat (Chronic Oral): 2.080
Fathead Minnow: 3.920
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 265.910
Hydration Free Energy: -7.190
Log(D) at pH=7.4: 1.950
Log(P): 1.86
Log S: -1.47
Log(Vapor Pressure): -2.58
Melting Point: 39.04
pKa Acid: 14.38
pKa Basic: 5.34

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pteridine reductase, putative	Q581W1	Q581W1_TRYB2	Trypanosoma brucei brucei	3	0.9811
Serine/threonine-protein kinase Chk2	O96017	CHK2_HUMAN	Homo sapiens	3	0.9625
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	F6MZ55	F6MZ55_9FIRM	Sporomusa ovata	3	0.9588
Gag-Pol polyprotein	P04585	POL_HV1H2	Human immunodeficiency virus type 1 group M subtype B	3	0.9543
Thiamine-phosphate synthase	P39594	THIE_BACSU	Bacillus subtilis	3	0.9519
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	Q05603	COBT_SALTY	Salmonella typhimurium	3	0.9498
Trichosurin	Q29147	TRIC_TRIVU	Trichosurus vulpecula	3	0.9425
Cytochrome P450 2E1	P05181	CP2E1_HUMAN	Homo sapiens	3	0.9204
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	3	0.9130
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	3	0.9118
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.9099
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.9026
Envelope glycoprotein gp160	C6G099	C6G099_9HIV1	Human immunodeficiency virus 1	3	0.8985
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	F6MZ55	F6MZ55_9FIRM	Sporomusa ovata	3	0.8983
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.8859
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.8774
rRNA methylase	Q8DSS3	Q8DSS3_STRMU	Streptococcus mutans serotype c	2	0.8513
Biotin carboxylase	P24182	ACCC_ECOLI	Escherichia coli	3	0.8452
Dihydrofolate reductase	P0ABQ4	DYR_ECOLI	Escherichia coli	3	0.8263
Dihydrofolate reductase	P0ABQ4	DYR_ECOLI	Escherichia coli	3	0.8183
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.8137
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.8019
Class 10 plant pathogenesis-related protein 2B	Q9LLQ2	P102B_LUPLU	Lupinus luteus	2	0.7971
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7967
Glycogen phosphorylase, muscle form	P00489	PYGM_RABIT	Oryctolagus cuniculus	3	0.7958
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7955
Catechol 2,3-dioxygenase	Q6REQ5	Q6REQ5_9NOCA	Rhodococcus sp. DK17	3	0.7935
Nitric oxide synthase 1	P29476	NOS1_RAT	Rattus norvegicus	3	0.7908
Achbp	I6L8L2	I6L8L2_CAPTE	Capitella teleta	2	0.7868
AGAP003309-PA	A0A1U7F4W2	A0A1U7F4W2_ANOGA	Anopheles gambiae	2	0.7866
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7861
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7860
Thymidine kinase	P0DTH5	KITH_HHV11	Human herpesvirus 1	2	0.7837
Kynurenine 3-monooxygenase	P38169	KMO_YEAST	Saccharomyces cerevisiae	2	0.7829
Pteridine reductase	O76290	O76290_TRYBB	Trypanosoma brucei brucei	2	0.7810
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7794
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	2	0.7777
Thymidine kinase	P0DTH5	KITH_HHV11	Human herpesvirus 1	2	0.7768
Purine nucleoside phosphorylase	P55859	PNPH_BOVIN	Bos taurus	2	0.7723
Dual specificity mitogen-activated protein kinase kinase 1	Q02750	MP2K1_HUMAN	Homo sapiens	2	0.7707
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7703
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase	Q84HC8	NCSB1_STRCZ	Streptomyces carzinostaticus	2	0.7695
Carminomycin 4-O-methyltransferase DnrK	Q06528	DNRK_STRPE	Streptomyces peucetius	2	0.7661
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	2	0.7652
Avidin	P02701	AVID_CHICK	Gallus gallus	2	0.7644
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	2	0.7643
Gag-Pol polyprotein	P04585	POL_HV1H2	Human immunodeficiency virus type 1 group M subtype B	3	0.7636
Aldo-keto reductase family 1 member B1	P80276	ALDR_PIG	Sus scrofa	2	0.7632
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7616
cAMP-dependent protein kinase catalytic subunit alpha	P17612	KAPCA_HUMAN	Homo sapiens	2	0.7616
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7594
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7593
Bifunctional dihydrofolate reductase-thymidylate synthase	P13922	DRTS_PLAFK	Plasmodium falciparum	2	0.7591
Gag-Pol polyprotein	P03366	POL_HV1B1	Human immunodeficiency virus type 1 group M subtype B	2	0.7566
Glutathione S-transferase A1	P08263	GSTA1_HUMAN	Homo sapiens	2	0.7566
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	2	0.7564
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7539
Albumin	P14639	ALBU_SHEEP	Ovis aries	2	0.7533
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	2	0.7524
Aromatic-amino-acid aminotransferase	P95468	TYRB_PARDE	Paracoccus denitrificans	2	0.7509
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7503
Succinate dehydrogenase flavoprotein subunit	P0AC41	SDHA_ECOLI	Escherichia coli	2	0.7486
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	2	0.7464
Envelope glycoprotein gp160	Q0ED31	Q0ED31_9HIV1	Human immunodeficiency virus 1	2	0.7463
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase	Q84HC8	NCSB1_STRCZ	Streptomyces carzinostaticus	2	0.7440
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7432
Eugenol synthase 1	Q15GI4	EGS1_OCIBA	Ocimum basilicum	2	0.7429
Troponin C, slow skeletal and cardiac muscles	P63316	TNNC1_HUMAN	Homo sapiens	2	0.7423
Thiamine-phosphate synthase	P39594	THIE_BACSU	Bacillus subtilis	2	0.7419
N-acetyltransferase domain-containing protein	Q9HV14	Q9HV14_PSEAE	Pseudomonas aeruginosa	2	0.7415
Casein kinase II subunit alpha'	P19784	CSK22_HUMAN	Homo sapiens	2	0.7407
D(3) dopamine receptor	P35462	DRD3_HUMAN	Homo sapiens	2	0.7405
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7377
Thiamine-phosphate synthase	P39594	THIE_BACSU	Bacillus subtilis	2	0.7349
3-hydroxyanthranilate 3,4-dioxygenase	Q1LCS4	3HAO_CUPMC	Cupriavidus metallidurans	2	0.7348
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	O67060	ISPE_AQUAE	Aquifex aeolicus	2	0.7343
NADH:flavin oxidoreductase Sye1	Q8EEC8	Q8EEC8_SHEON	Shewanella oneidensis	2	0.7335
Naphthalene 1,2-dioxygenase system, large oxygenase component	P0A110	NDOB_PSEPU	Pseudomonas putida	2	0.7316
Metapyrocatechase	Q7WYF5	Q7WYF5_9PSED	Pseudomonas alkylphenolica	2	0.7316
Mandelate racemase	P11444	MANR_PSEPU	Pseudomonas putida	2	0.7292
Vanillate porin OpdK	Q9HUR5	Q9HUR5_PSEAE	Pseudomonas aeruginosa	2	0.7286
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7284
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	2	0.7282
cAMP-dependent protein kinase catalytic subunit alpha	P00517	KAPCA_BOVIN	Bos taurus	2	0.7277
glutaryl-CoA dehydrogenase (ETF)	Q3JP94	Q3JP94_BURP1	Burkholderia pseudomallei	2	0.7270
Cyclic GMP-AMP phosphodiesterase SMPDL3A	Q92484	ASM3A_HUMAN	Homo sapiens	2	0.7267
Chromosome-associated kinesin KIF4	P33174	KIF4_MOUSE	Mus musculus	2	0.7263
Fructose-1,6-bisphosphatase 1	P00636	F16P1_PIG	Sus scrofa	3	0.7262
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	2	0.7261
Purine nucleoside phosphorylase DeoD-type	O34925	DEOD_BACSU	Bacillus subtilis	2	0.7258
Albumin	P02768	ALBU_HUMAN	Homo sapiens	2	0.7256
Gentisate 1,2-dioxygenase	Q67FT0	Q67FT0_PSESE	Pseudaminobacter salicylatoxidans	2	0.7249
Albumin	P02768	ALBU_HUMAN	Homo sapiens	2	0.7248
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7236
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	2	0.7233
Fructose-1,6-bisphosphatase 1	P09467	F16P1_HUMAN	Homo sapiens	2	0.7227
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	2	0.7227
Mycocyclosin synthase	P9WPP7	CP121_MYCTU	Mycobacterium tuberculosis	2	0.7227
NADPH dehydrogenase 1	Q02899	OYE1_SACPS	Saccharomyces pastorianus	2	0.7224
DNA mismatch repair protein MutS	Q56215	MUTS_THEAQ	Thermus aquaticus	2	0.7222
Carbonic anhydrase 12	O43570	CAH12_HUMAN	Homo sapiens	2	0.7221
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	2	0.7219
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	2	0.7219
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	2	0.7219
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	2	0.7217
Gag-Pol polyprotein	P03366	POL_HV1B1	Human immunodeficiency virus type 1 group M subtype B	2	0.7212
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	2	0.7211
Holliday junction branch migration complex subunit RuvB	Q9PMT7	RUVB_CAMJE	Campylobacter jejuni subsp. jejuni serotype O:2	2	0.7209
3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase	O33877	FABA_PSEAE	Pseudomonas aeruginosa	2	0.7205
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7204
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7203
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7195
Pteridine reductase 1	Q01782	PTR1_LEIMA	Leishmania major	2	0.7195
Aldo-keto reductase family 1 member B10	O60218	AK1BA_HUMAN	Homo sapiens	2	0.7189
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	2	0.7188
Catechol O-methyltransferase	P21964	COMT_HUMAN	Homo sapiens	2	0.7188
Dihydrofolate reductase	P00378	DYR_CHICK	Gallus gallus	2	0.7188
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7182
Toluene-4-monooxygenase system, hydroxylase component subunit alpha	Q00456	TMOA_PSEME	Pseudomonas mendocina	2	0.7182
cAMP-dependent protein kinase catalytic subunit alpha	P00517	KAPCA_BOVIN	Bos taurus	2	0.7180
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	2	0.7179
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	2	0.7178
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	2	0.7173
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7168
Purine nucleoside phosphorylase	P00491	PNPH_HUMAN	Homo sapiens	2	0.7168
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	2	0.7168
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	2	0.7167
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	2	0.7164
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7162
Arginine kinase	O15992	KARG_ANTJA	Anthopleura japonica	2	0.7157
Mitogen-activated protein kinase 1	P28482	MK01_HUMAN	Homo sapiens	2	0.7148
Mitochondrial dynamics protein MIEF1	Q9NQG6	MID51_HUMAN	Homo sapiens	2	0.7147
Purine nucleoside phosphorylase DeoD-type	P0ABP9	DEOD_ECO57	Escherichia coli O157:H7	2	0.7141
Chaperone protein HtpG	P0A6Z3	HTPG_ECOLI	Escherichia coli	2	0.7140
Adenosylmethionine-8-amino-7-oxononanoate aminotransferase	P12995	BIOA_ECOLI	Escherichia coli	2	0.7139
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	2	0.7134
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	2	0.7124
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	2	0.7121
Aspartate carbamoyltransferase catalytic subunit	P0A786	PYRB_ECOLI	Escherichia coli	2	0.7118
Vanillate porin OpdK	Q9HUR5	Q9HUR5_PSEAE	Pseudomonas aeruginosa	2	0.7112
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	2	0.7094
Dicamba O-demethylase, oxygenase component	Q5S3I3	DDMC_STEMA	Stenotrophomonas maltophilia	2	0.7088
Isochorismate pyruvate lyase	Q51507	PCHB_PSEAE	Pseudomonas aeruginosa	2	0.7077
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	2	0.7074
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	2	0.7063
Purine nucleoside phosphorylase DeoD-type	B1JL34	DEOD_YERPY	Yersinia pseudotuberculosis serotype O:3	2	0.7051
Glutathione S-transferase P	P09211	GSTP1_HUMAN	Homo sapiens	2	0.7046
4-chlorobenzoyl CoA ligase	Q8GN86	Q8GN86_9BURK	Alcaligenes sp. AL3007	2	0.7044
Thymidine kinase	P0DTH5	KITH_HHV11	Human herpesvirus 1	2	0.7044
Kallikrein-4	Q9Y5K2	KLK4_HUMAN	Homo sapiens	2	0.7040
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7038
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	2	0.7037
Nitric oxide synthase 3	P29474	NOS3_HUMAN	Homo sapiens	2	0.7034
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	2	0.7028
Chaperone protein HtpG	P0A6Z3	HTPG_ECOLI	Escherichia coli	2	0.7026
D-alanine--D-alanine ligase	Q5HEB7	DDL_STAAC	Staphylococcus aureus	2	0.7025
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	2	0.7021
Thymidine phosphorylase	Q7CP66	TYPH_SALTY	Salmonella typhimurium	2	0.7021
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	2	0.7019
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	2	0.7002

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