3,5-Dimethylbenzyl alcohol

Details

• Internal ID: a9ed0e1b-adc7-4df7-abbc-735fc04a1754
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
• IUPAC Name: (3,5-dimethylphenyl)methanol
• SMILES (Canonical): CC1=CC(=CC(=C1)CO)C
• SMILES (Isomeric): CC1=CC(=CC(=C1)CO)C
• InChI: InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3
• InChI Key: IQWWTJDRVBWBEL-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O
• Molecular Weight: 136.19 g/mol
• Exact Mass: 136.088815002 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 27129-87-9
• (3,5-Dimethylphenyl)methanol
• 3,5-Dimethylbenzylalcohol
• 3,5-Dimethylbenzenemethanol
• Benzenemethanol, 3,5-dimethyl-
• Benzyl alcohol, 3,5-dimethyl-
• EINECS 248-241-2
• MFCD00004648
• 7UXP4Z8EX9
• SCHEMBL92965
• 3,5-Dimethyl benzyl alcohol
• (3,5-Dimethylphenyl)methanol #
• DTXSID30181593
• 3,5-Dimethylbenzyl alcohol, 98%
• BCP32520
• 3,5-Dimethyl-1-hydroxymethylbenzene
• AKOS009157538
• 1-(Hydroxymethyl)-3,5-dimethylbenzene
• AS-18666
• SY009135
• CS-0153260
• FT-0614691
• EN300-1259109
• A818924
• J-511356
• 3,5-Dimethylbenzenemethanol;3,5-Dimethylbenzylalcohol
• (3,5-dimethylphenyl)methanol;3,5-Dimethylbenzenemethanol
• InChI=1/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.8887	88.87%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.6228	62.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8644	86.44%
P-glycoprotein inhibitior	-	0.9882	98.82%
P-glycoprotein substrate	-	0.9876	98.76%
CYP3A4 substrate	-	0.7892	78.92%
CYP2C9 substrate	-	0.8284	82.84%
CYP2D6 substrate	-	0.7054	70.54%
CYP3A4 inhibition	-	0.8890	88.90%
CYP2C9 inhibition	-	0.9392	93.92%
CYP2C19 inhibition	-	0.8347	83.47%
CYP2D6 inhibition	-	0.9451	94.51%
CYP1A2 inhibition	-	0.5880	58.80%
CYP2C8 inhibition	-	0.9820	98.20%
CYP inhibitory promiscuity	-	0.8567	85.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5317	53.17%
Carcinogenicity (trinary)	Non-required	0.6942	69.42%
Eye corrosion	+	0.8374	83.74%
Eye irritation	+	0.9832	98.32%
Skin irritation	+	0.6896	68.96%
Skin corrosion	-	0.8901	89.01%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8000	80.00%
Micronuclear	-	0.8282	82.82%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.8506	85.06%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.7679	76.79%
Acute Oral Toxicity (c)	III	0.8915	89.15%
Estrogen receptor binding	-	0.8984	89.84%
Androgen receptor binding	-	0.7312	73.12%
Thyroid receptor binding	-	0.8325	83.25%
Glucocorticoid receptor binding	-	0.7759	77.59%
Aromatase binding	-	0.8361	83.61%
PPAR gamma	-	0.7916	79.16%
Honey bee toxicity	-	0.9811	98.11%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.4356	43.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.42%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.28%	94.73%

Plants that contains it

• Schisandra chinensis

Cross-Links

• PubChem: 33706
• NPASS: NPC11264