2-(4-Methylphenyl)propan-2-ol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	bbc1c6c1-c305-4b22-aa0a-5a2bb58f128f
Taxonomy	Benzenoids > Benzene and substituted derivatives > Phenylpropanes
IUPAC Name	2-(4-methylphenyl)propan-2-ol
SMILES (Canonical)	CC1=CC=C(C=C1)C(C)(C)O
SMILES (Isomeric)	CC1=CC=C(C=C1)C(C)(C)O
InChI	InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
InChI Key	XLPDVYGDNRIQFV-UHFFFAOYSA-N
Popularity	231 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₄O
Molecular Weight	150.22 g/mol
Exact Mass	150.104465066 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	2.00
Atomic LogP (AlogP)	2.22
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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p-Cymen-8-ol

8-Hydroxy-p-cymene

Dimethyl-p-tolyl carbinol

Cymen-8-ol, p-

2-(4-Methylphenyl)-2-propanol

2-p-Tolyl-2-propanol

cherry propanol

FEMA No. 3242

2-(P-Methylphenyl)-2-propanol

1-Methyl-4-(1-hydroxy-1-methylethyl)benzene

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.9531	95.31%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6307	63.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9544	95.44%
OATP1B3 inhibitior	+	0.9645	96.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7367	73.67%
P-glycoprotein inhibitior	-	0.9746	97.46%
P-glycoprotein substrate	-	0.9849	98.49%
CYP3A4 substrate	-	0.7436	74.36%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7066	70.66%
CYP3A4 inhibition	-	0.8496	84.96%
CYP2C9 inhibition	-	0.7894	78.94%
CYP2C19 inhibition	-	0.8974	89.74%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.7535	75.35%
CYP2C8 inhibition	-	0.9440	94.40%
CYP inhibitory promiscuity	-	0.8521	85.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5247	52.47%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	+	0.9111	91.11%
Eye irritation	+	0.9963	99.63%
Skin irritation	+	0.8990	89.90%
Skin corrosion	+	0.5278	52.78%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8128	81.28%
Micronuclear	-	0.9641	96.41%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.5266	52.66%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.9381	93.81%
Nephrotoxicity	+	0.6493	64.93%
Acute Oral Toxicity (c)	III	0.5173	51.73%
Estrogen receptor binding	-	0.7513	75.13%
Androgen receptor binding	-	0.8134	81.34%
Thyroid receptor binding	-	0.7814	78.14%
Glucocorticoid receptor binding	-	0.8441	84.41%
Aromatase binding	-	0.8714	87.14%
PPAR gamma	-	0.8544	85.44%
Honey bee toxicity	-	0.9911	99.11%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	+	0.8700	87.00%
Fish aquatic toxicity	+	0.6750	67.50%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.47%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.00%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	86.68%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.73%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.59%	94.62%
CHEMBL2039	P27338	Monoamine oxidase B	81.16%	92.51%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.62%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Abies sachalinensis

Achillea abrotanoides