Compound information

Natural Products
NACP45318
Molecular Formula
C15H16N2O
Molecular Weight
240.126263132 g/mol
Structure
IUPAC Name
1,3-bis(p-tolyl)urea
InChI
InChI=1S/C15H16N2O/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)
InChI Key
HIIZOYBOCSCLPH-UHFFFAOYSA-N
SMILES
O=C(NC1=CC=C(C=C1)C)NC2=CC=C(C=C2)C
CAS
621-00-1
SuperClass
Benzenoids
Class
Benzene and substituted derivatives
SubClass
N-phenylureas
Source
CNP0259685

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 2
Heteroatom Count 3 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 41.13 Å2 LogP 4.078
LogS -4.893 LogD 3.818


Absorption

Property Value Property Value
Pgp inhibitor 0.937 Pgp substrate 0.966
HIA 0.966 F20 % 0.992
F30 % 0.864 Caco-2 -4.598
MDCK -4.48


Distribution

Property Value Property Value
BBB Penetration 0.449 PPB 96.751
VD 0.819 Fu 1.898


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.884 CYP1A2 substrate 0.812
CYP2A6 substrate 0.673 CYP2B6 substrate 0.485
CYP2C19 inhibitor 0.887 CYP2C19 substrate 0.933
CYP2C8 substrate 0.944 CYP2C9 inhibitor 0.554
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.386
CYP2D6 substrate 0.983 CYP2E1 substrate 0.833
CYP3A4 inhibitor 0.314 CYP3A4 substrate 0.976


Excretion

Property Value Property Value
T1/2 0.382 CL 9.928


Toxicity

Property Value Property Value
hERG Blockers 0.259 Hepatotoxicity 0.99
Mutagenicity 0.372 Rat Oral Acute Toxicity 0.076
FDAMDD 0.319 Skin Sensitization 0.997
Carcinogenicity 0.677 Eye Corrosion 0.004
Eye Irritation 0.117 Respiratory Toxicity 0.011


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.594 IGC50 4.212
LC50FM 4.612 LC50DM 5.375


Tox21 Pathway

Property Value Property Value
NR-AR 0.167 NR-AR-LBD 0.241
NR-AhR 0.941 NR-Aromatase 0.089
NR-ER 0.699 NR-ER-LBD 0.404
NR-PPAR-gamma 0.543 SR-ARE 0.612
SR-ATAD5 0.514 SR-HSE 0.077
SR-MMP 0.958 SR-p53 0.673


Similar covalent inhibitors

CI000040

Similarity Score: 0.59

CI000092

Similarity Score: 0.59

CI000134

Similarity Score: 0.53

CI001612

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.