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Linalool oxide

Family: Plantae - Burseraceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Sesquiterpene

Canonical Smiles	C=C[C@@]1(C)CC[C@@H](O1)C(O)(C)C
InChI	InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1
InChIKey	BRHDDEIRQPDPMG-SCZZXKLOSA-N
Formula	C₁₀H₁₈O₂
HBA	2
HBD	1
MW	170.25
Rotatable Bonds	2
TPSA	29.46
LogP	1.88
Number Rings	1
Number Aromatic Rings	0
Heavy Atom Count	12
Formal Charge	0
Fraction CSP3	0.8
Exact Mass	170.13
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Commiphora quadricincta	Burseraceae	Plantae	2248429

Showing of synonyms

Assad YOH, Torto B, et al. (1997). Seasonal variation in the essential oil composition of Commiphora quadricincta and its effect on the maturation of immature adults of the desert locust, Schistocerca gregaria. Phytochemistry,1997,44(5),833-841. [View] [PubMed]

Pubchem: 6431475

Cas: 34995-77-2

Zinc: ZINC000004521640

Chebi: 144707

Nmrshiftdb2: 60031480

Comptox: DTXSID60884808

CPRiL: 73533

SMILES: C1CCOC1

Level: 0

Mol. Weight: 170.25 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.68
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -3.79
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.53

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.09
Plasma Protein Binding: 25.88
Steady State Volume of Distribution: -

Metabolism

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

Excretion

Clearance: 8.03
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.74
Biodegradation: Safe
Carcinogenesis: Toxic
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.9
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 3.45
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: -1.03
Rat (Acute): 2.14
Rat (Chronic Oral): 1.42
Fathead Minnow: 3.31
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: 209.96
Hydration Free Energy: -5.05
Log(D) at pH=7.4: 1.09
Log(P): 2.12
Log S: -1.14
Log(Vapor Pressure): -0.91
Melting Point: 24.31
pKa Acid: 11.66
pKa Basic: 5.95

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
11-beta-hydroxysteroid dehydrogenase 1	P50172	DHI1_MOUSE	Mus musculus	3	0.8790
11-beta-hydroxysteroid dehydrogenase 1	P50172	DHI1_MOUSE	Mus musculus	3	0.8790
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8640
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8640
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	3	0.8585
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	3	0.8585
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8490
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8490
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.8269
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.8269
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8090
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8090
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7931
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7931
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7865
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7865
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7805
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7805
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7747
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7747
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7721
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7721
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7716
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7716
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7707
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7707
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7686
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7686
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7670
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7670
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7626
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7626
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7613
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7613
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7599
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7599
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7590
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7590
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7587
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7587
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7583
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7583
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7583
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7583
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.7504
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.7504
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7503
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7503
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7479
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7479
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7470
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7470
Nuclear receptor ROR-beta	P45446	RORB_RAT	Rattus norvegicus	2	0.7466
Nuclear receptor ROR-beta	P45446	RORB_RAT	Rattus norvegicus	2	0.7466
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7443
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7443
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7429
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7429
Rhodopsin	P02699	OPSD_BOVIN	Bos taurus	2	0.7394
Rhodopsin	P02699	OPSD_BOVIN	Bos taurus	2	0.7394
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7390
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7390
3-ketosteroid dehydrogenase	Q9RA02	Q9RA02_RHOER	Rhodococcus erythropolis	2	0.7370
3-ketosteroid dehydrogenase	Q9RA02	Q9RA02_RHOER	Rhodococcus erythropolis	2	0.7370
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7356
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7356
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	2	0.7330
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	2	0.7330
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7320
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7320
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7311
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7311
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	2	0.7308
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	2	0.7308
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7293
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7293
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	2	0.7262
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	2	0.7262
Trichodiene synthase	P13513	TRI5_FUSSP	Fusarium sporotrichioides	2	0.7254
Trichodiene synthase	P13513	TRI5_FUSSP	Fusarium sporotrichioides	2	0.7254
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7206
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7206
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	2	0.7184
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	2	0.7184
Prostaglandin reductase 2	Q8N8N7	PTGR2_HUMAN	Homo sapiens	2	0.7169
Prostaglandin reductase 2	Q8N8N7	PTGR2_HUMAN	Homo sapiens	2	0.7169
Retinol-binding protein 4	P18902	RET4_BOVIN	Bos taurus	2	0.7168
Retinol-binding protein 4	P18902	RET4_BOVIN	Bos taurus	2	0.7168
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7164
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7164
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7161
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7161
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.7141
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.7141
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7122
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7122
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7088
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	2	0.7088
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7067
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7067
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7059
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7059
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	2	0.7046
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	2	0.7046
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7027
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7027
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	2	0.7021
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	2	0.7021
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	2	0.7014
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	2	0.7014

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