Tetrahydropyran-2-methanol

Details

• Internal ID: 03c59b75-4b1f-45a9-bc7d-33175af89755
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: oxan-2-ylmethanol
• SMILES (Canonical): C1CCOC(C1)CO
• SMILES (Isomeric): C1CCOC(C1)CO
• InChI: InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
• InChI Key: ROTONRWJLXYJBD-UHFFFAOYSA-N
• Popularity: 43 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 116.16 g/mol
• Exact Mass: 116.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 100-72-1
• 2H-Pyran-2-methanol, tetrahydro-
• 2-Hydroxymethyltetrahydropyran
• Tetrahydropyran-2-carbinol
• Pyran-2-methanol, tetrahydro-
• 2-(Hydroxymethyl)tetrahydropyran
• 2-Methanol tetrahydropyran
• 2-Tetrahydropyranilcarbinol
• Tetrahydropyran-2-ylmethanol
• Tetrahydropyranyl-2-methanol
• 2-Methyloltetrahydro-1,4-pyran
• Tetrahydro-2H-pyran-2-methanol
• NSC 5221
• EINECS 202-882-4
• JR71SUM5E9
• BRN 0102998
• AI3-14307
• NSC-5221
• 5-17-03-00136 (Beilstein Handbook Reference)
• Tetrahydropyran2carbinol
• 2Methanol tetrahydropyran
• 2Tetrahydropyranilcarbinol
• Tetrahydropyran2ylmethanol
• Tetrahydropyranyl2methanol
• RefChem:897193
• Pyran2methanol, tetrahydro
• 2Methyloltetrahydro1,4pyran
• 2Hydroxymethyltetrahydropyran
• 2HPyran2methanol, tetrahydro
• 2-(HYDROXYMETHYL)TETRAHYDROPYRAN, (+-)-
• (oxan-2-yl)methanol
• oxan-2-ylmethanol
• (Tetrahydro-2H-pyran-2-yl)methanol
• Tetrahydro-2H-pyran-2-ylmethanol
• MFCD00006624
• 2-Methanol, tetrahydropyran
• WLN: T6OTJ B1Q
• NSC 5221; NSC 66493; Oxan-2-ylmethanol; Tetrahydro-2H-pyran-2-ylmethanol; Tetrahydropyran-2-carbinol; Tetrahydropyran-2-methanol
• 2H-3,4,5,6-tetrahydropyran-2-ylmethan-1-ol
• UNII-JR71SUM5E9
• 2-(Hydroxymethyl)tetrahydro-2H-pyran
• 2-Hydromethyltetrahydropyran
• tetrahydro-2-pyranylmethanol
• SCHEMBL226684
• SCHEMBL728160
• 2-hydroxymethyl-tetrahydropyran
• (tetrahydropyran-2-yl)methanol
• tetrahydro-pyran-2-yl-methanol
• orb1692036
• SCHEMBL9532569
• SCHEMBL12498842
• SCHEMBL14603546
• SCHEMBL15561310
• SCHEMBL19748799
• SCHEMBL27834870
• SCHEMBL28897348
• ROTONRWJLXYJBD-UHFFFAOYSA-
• DTXSID40870441
• NSC5221
• CHEBI:228990
• Tetrahydropyran-2-methanol, 98%
• ALBB-020943
• NSC66493
• Tetrahydro-2-hydroxymethyl-2H-pyran
• Tetrahydro-2H-pyran-2-ylmethanol #
• NSC-66493
• SBB008943
• AKOS000120206
• AKOS016843228
• AB00784
• FT03071
• SB22788
• (TETRAHYDRO-PYRAN-2-YL)-METHANOL
• AS-53912
• SY003220
• 3,4,5,6-tetrahydro-2H-pyran-2-methanol
• HY-115051
• CS-0034490
• NS00015511
• ST50949430
• T0952
• EN300-20690
• P17277
• 2-(HYDROXYMETHYL)TETRAHYDROPYRAN, (+/-)-
• F067745
• Q27281647
• F0001-0026
• Z104479808
• InChI=1/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9190	91.90%
Caco-2	+	0.5177	51.77%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7304	73.04%
OATP2B1 inhibitior	-	0.8458	84.58%
OATP1B1 inhibitior	+	0.9657	96.57%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9460	94.60%
P-glycoprotein inhibitior	-	0.9880	98.80%
P-glycoprotein substrate	-	0.9836	98.36%
CYP3A4 substrate	-	0.6975	69.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6992	69.92%
CYP3A4 inhibition	-	0.9761	97.61%
CYP2C9 inhibition	-	0.7847	78.47%
CYP2C19 inhibition	-	0.7584	75.84%
CYP2D6 inhibition	-	0.9436	94.36%
CYP1A2 inhibition	-	0.9040	90.40%
CYP2C8 inhibition	-	0.9018	90.18%
CYP inhibitory promiscuity	-	0.9234	92.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4841	48.41%
Eye corrosion	+	0.6995	69.95%
Eye irritation	+	0.9838	98.38%
Skin irritation	+	0.7005	70.05%
Skin corrosion	-	0.7335	73.35%
Ames mutagenesis	-	0.7740	77.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.6001	60.01%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.6382	63.82%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.4584	45.84%
Acute Oral Toxicity (c)	III	0.8369	83.69%
Estrogen receptor binding	-	0.9242	92.42%
Androgen receptor binding	-	0.9132	91.32%
Thyroid receptor binding	-	0.8679	86.79%
Glucocorticoid receptor binding	-	0.8709	87.09%
Aromatase binding	-	0.8757	87.57%
PPAR gamma	-	0.8994	89.94%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.9676	96.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	92.34%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.40%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.25%	91.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.87%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.69%	92.94%
CHEMBL237	P41145	Kappa opioid receptor	82.63%	98.10%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.39%	89.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.70%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.33%	92.88%
CHEMBL226	P30542	Adenosine A1 receptor	81.21%	95.93%
CHEMBL1075145	P55072	Transitional endoplasmic reticulum ATPase	80.39%	98.50%

Plants that contains it

• Capsella bursa-pastoris

Cross-Links

• PubChem: 7524
• NPASS: NPC214884