Benzylcarbamic Acid

Details

• Internal ID: debad05e-2220-4f04-af95-09dd890b4bd6
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: benzylcarbamic acid
• SMILES (Canonical): C1=CC=C(C=C1)CNC(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CNC(=O)O
• InChI: InChI=1S/C8H9NO2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
• InChI Key: RRIWSQXXBIFKQM-UHFFFAOYSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉NO₂
• Molecular Weight: 151.16 g/mol
• Exact Mass: 151.063328530 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• SCHEMBL27866
• (4-BROMO-PHENYLSULFANYL)-ACETICACID
• Q27464487

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.9059	90.59%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7025	70.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9648	96.48%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8889	88.89%
P-glycoprotein inhibitior	-	0.9938	99.38%
P-glycoprotein substrate	-	0.9742	97.42%
CYP3A4 substrate	-	0.7429	74.29%
CYP2C9 substrate	-	0.7816	78.16%
CYP2D6 substrate	-	0.7187	71.87%
CYP3A4 inhibition	-	0.9822	98.22%
CYP2C9 inhibition	-	0.9327	93.27%
CYP2C19 inhibition	-	0.9175	91.75%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.8800	88.00%
CYP2C8 inhibition	-	0.9612	96.12%
CYP inhibitory promiscuity	-	0.9764	97.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7455	74.55%
Carcinogenicity (trinary)	Non-required	0.6701	67.01%
Eye corrosion	-	0.9868	98.68%
Eye irritation	+	0.9607	96.07%
Skin irritation	-	0.6266	62.66%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8356	83.56%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8452	84.52%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7288	72.88%
Acute Oral Toxicity (c)	III	0.6543	65.43%
Estrogen receptor binding	-	0.8939	89.39%
Androgen receptor binding	-	0.7999	79.99%
Thyroid receptor binding	-	0.8156	81.56%
Glucocorticoid receptor binding	-	0.6716	67.16%
Aromatase binding	-	0.6779	67.79%
PPAR gamma	-	0.7302	73.02%
Honey bee toxicity	-	0.9793	97.93%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.6435	64.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.20%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.22%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.07%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.01%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.20%	96.09%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.71%	93.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.67%	91.11%
CHEMBL4208	P20618	Proteasome component C5	80.08%	90.00%

Plants that contains it

• Calamus draco
• Excoecaria acerifolia
• Garrya laurifolia
• Goupia glabra
• Laggera alata
• Medinilla magnifica
• Mesua ferrea
• Moringa oleifera
• Onobrychis bobrovii
• Papaver persicum
• Petteria ramentacea
• Senecio cathcartensis
• Sequoia sempervirens
• Syncarpha gnaphaloides

Cross-Links

• PubChem: 230054
• NPASS: NPC248867