Urea

Details

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Internal ID 1329fb32-fa0b-4ed9-84d3-31b9af43742c
Taxonomy Organic acids and derivatives > Organic carbonic acids and derivatives > Ureas
IUPAC Name urea
SMILES (Canonical) C(=O)(N)N
SMILES (Isomeric) C(=O)(N)N
InChI InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
InChI Key XSQUKJJJFZCRTK-UHFFFAOYSA-N
Popularity 184,903 references in papers

Physical and Chemical Properties

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Molecular Formula CH4N2O
Molecular Weight 60.06 g/mol
Exact Mass 60.032362755 g/mol
Topological Polar Surface Area (TPSA) 69.10 Ų
XlogP -1.40
Atomic LogP (AlogP) -0.98
H-Bond Acceptor 1
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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carbamide
57-13-6
Carbonyldiamide
Isourea
Ureophil
Carbonyldiamine
Ureaphil
Carbamimidic acid
Urevert
Alphadrate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Urea

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 - 0.6381 63.81%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.8143 81.43%
Subcellular localzation Lysosomes 0.4840 48.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9893 98.93%
OATP1B3 inhibitior + 0.9526 95.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9444 94.44%
P-glycoprotein inhibitior - 0.9881 98.81%
P-glycoprotein substrate - 0.9967 99.67%
CYP3A4 substrate - 0.8623 86.23%
CYP2C9 substrate - 0.6168 61.68%
CYP2D6 substrate - 0.7970 79.70%
CYP3A4 inhibition - 0.9724 97.24%
CYP2C9 inhibition - 0.8771 87.71%
CYP2C19 inhibition - 0.9740 97.40%
CYP2D6 inhibition - 0.9878 98.78%
CYP1A2 inhibition - 0.9661 96.61%
CYP2C8 inhibition - 0.9982 99.82%
CYP inhibitory promiscuity - 0.9695 96.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.7031 70.31%
Eye corrosion - 0.8222 82.22%
Eye irritation + 0.9762 97.62%
Skin irritation - 0.8526 85.26%
Skin corrosion - 0.9639 96.39%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8275 82.75%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.9125 91.25%
skin sensitisation - 0.9291 92.91%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity - 0.8222 82.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5213 52.13%
Acute Oral Toxicity (c) IV 0.6188 61.88%
Estrogen receptor binding - 0.9414 94.14%
Androgen receptor binding - 0.9514 95.14%
Thyroid receptor binding - 0.8857 88.57%
Glucocorticoid receptor binding - 0.9381 93.81%
Aromatase binding - 0.9040 90.40%
PPAR gamma - 0.9094 90.94%
Honey bee toxicity - 0.9330 93.30%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.9000 90.00%
Fish aquatic toxicity - 0.9372 93.72%

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
CHEMBL4523454 Q9H255 Olfactory receptor 51E2 23 nM
EC50
via Super-PRED
CHEMBL1293235 P02545 Prelamin-A/C 794.3 nM
794.3 nM
Potency
Potency
via CMAUP
via Super-PRED
CHEMBL1075138 Q9NUW8 Tyrosyl-DNA phosphodiesterase 1 28183.8 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 85.81% 96.09%

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.
Castanea mollissima

Cross-Links

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PubChem 1176
NPASS NPC142330
ChEMBL CHEMBL985