Isopropyl Alcohol

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	fdba883f-4a8f-4c65-ace6-c59b2144de87
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name	propan-2-ol
SMILES (Canonical)	CC(C)O
SMILES (Isomeric)	CC(C)O
InChI	InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChI Key	KFZMGEQAYNKOFK-UHFFFAOYSA-N
Popularity	85,501 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃H₈O
Molecular Weight	60.10 g/mol
Exact Mass	60.057514874 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	0.30
Atomic LogP (AlogP)	0.39
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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isopropanol

2-Propanol

Propan-2-ol

67-63-0

2-Hydroxypropane

Dimethylcarbinol

Alkolave

Avantine

Hartosol

i-Propanol

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	+	0.9883	98.83%
Caco-2	-	0.6579	65.79%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5464	54.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9743	97.43%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9450	94.50%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9943	99.43%
CYP3A4 substrate	-	0.8578	85.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7467	74.67%
CYP3A4 inhibition	-	0.9764	97.64%
CYP2C9 inhibition	-	0.9466	94.66%
CYP2C19 inhibition	-	0.9267	92.67%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	-	0.8634	86.34%
CYP2C8 inhibition	-	0.9992	99.92%
CYP inhibitory promiscuity	-	0.9490	94.90%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6483	64.83%
Carcinogenicity (trinary)	Non-required	0.7161	71.61%
Eye corrosion	+	0.9930	99.30%
Eye irritation	+	0.9921	99.21%
Skin irritation	+	0.7849	78.49%
Skin corrosion	-	0.5145	51.45%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8002	80.02%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9436	94.36%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5135	51.35%
Acute Oral Toxicity (c)	IV	0.6145	61.45%
Estrogen receptor binding	-	0.9504	95.04%
Androgen receptor binding	-	0.9514	95.14%
Thyroid receptor binding	-	0.8478	84.78%
Glucocorticoid receptor binding	-	0.9165	91.65%
Aromatase binding	-	0.9177	91.77%
PPAR gamma	-	0.9017	90.17%
Honey bee toxicity	-	0.9517	95.17%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.8312	83.12%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	1122 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.67%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.26%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.48%	98.95%

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.