(2R)-2-chloro-N-phenylpropanamide

Details

• Internal ID: a74ed25f-5423-4547-8732-c3fc9d596ec1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides
• IUPAC Name: (2R)-2-chloro-N-phenylpropanamide
• SMILES (Canonical): CC(C(=O)NC1=CC=CC=C1)Cl
• SMILES (Isomeric): C[C@H](C(=O)NC1=CC=CC=C1)Cl
• InChI: InChI=1S/C9H10ClNO/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)/t7-/m1/s1
• InChI Key: BWWXKHHVIAJJFM-SSDOTTSWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀ClNO
• Molecular Weight: 183.63 g/mol
• Exact Mass: 183.0450916 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.6960	69.60%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5505	55.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9612	96.12%
OATP1B3 inhibitior	+	0.9599	95.99%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7510	75.10%
P-glycoprotein inhibitior	-	0.9914	99.14%
P-glycoprotein substrate	-	0.9546	95.46%
CYP3A4 substrate	-	0.7144	71.44%
CYP2C9 substrate	+	0.5308	53.08%
CYP2D6 substrate	-	0.8382	83.82%
CYP3A4 inhibition	-	0.9059	90.59%
CYP2C9 inhibition	-	0.6801	68.01%
CYP2C19 inhibition	+	0.5870	58.70%
CYP2D6 inhibition	-	0.8407	84.07%
CYP1A2 inhibition	+	0.8143	81.43%
CYP2C8 inhibition	-	0.9643	96.43%
CYP inhibitory promiscuity	-	0.6650	66.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5496	54.96%
Carcinogenicity (trinary)	Non-required	0.6233	62.33%
Eye corrosion	+	0.9250	92.50%
Eye irritation	+	0.7451	74.51%
Skin irritation	-	0.6065	60.65%
Skin corrosion	-	0.8240	82.40%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8176	81.76%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6679	66.79%
skin sensitisation	-	0.7361	73.61%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7715	77.15%
Acute Oral Toxicity (c)	III	0.8036	80.36%
Estrogen receptor binding	+	0.5354	53.54%
Androgen receptor binding	+	0.6145	61.45%
Thyroid receptor binding	-	0.6068	60.68%
Glucocorticoid receptor binding	-	0.6549	65.49%
Aromatase binding	-	0.6351	63.51%
PPAR gamma	+	0.6016	60.16%
Honey bee toxicity	-	0.9746	97.46%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.7625	76.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.37%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	86.39%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.25%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.87%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.91%	93.56%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.65%	95.48%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.60%	94.23%
CHEMBL5028	O14672	ADAM10	81.31%	97.50%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 2434811
• LOTUS: LTS0119331
• wikiData: Q104947717