Compound information

Natural Products
ZC2162326
Molecular Formula
C16H17N3O2
Molecular Weight
283.132076784 g/mol
Structure
IUPAC Name
N-[4-(phenylcarbamoylamino)phenyl]propanamide
InChI
InChI=1S/C16H17N3O2/c1-2-15(20)17-13-8-10-14(11-9-13)19-16(21)18-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,20)(H2,18,19,21)
InChI Key
GMBITRIYMUNYKW-UHFFFAOYSA-N
SMILES
CCC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1
Source
ZINC000012138636

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 2
Heteroatom Count 5 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 70.23 Å2 LogP 3.018
LogS -4.51 LogD 3.064


Absorption

Property Value Property Value
Pgp inhibitor 0.96 Pgp substrate 0.11
HIA 0.959 F20 % 0.985
F30 % 0.578 Caco-2 -4.86
MDCK -5.381


Distribution

Property Value Property Value
BBB Penetration 0.641 PPB 92.417
VD 0.671 Fu 2.056


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.934 CYP1A2 substrate 0.642
CYP2A6 substrate 0.628 CYP2B6 substrate 0.381
CYP2C19 inhibitor 0.947 CYP2C19 substrate 0.856
CYP2C8 substrate 0.864 CYP2C9 inhibitor 0.794
CYP2C9 substrate 0.983 CYP2D6 inhibitor 0.363
CYP2D6 substrate 0.687 CYP2E1 substrate 0.552
CYP3A4 inhibitor 0.057 CYP3A4 substrate 0.989


Excretion

Property Value Property Value
T1/2 0.629 CL 10.179


Toxicity

Property Value Property Value
hERG Blockers 0.045 Hepatotoxicity 0.951
Mutagenicity 0.528 Rat Oral Acute Toxicity 0.062
FDAMDD 0.454 Skin Sensitization 0.999
Carcinogenicity 0.441 Eye Corrosion 0.003
Eye Irritation 0.041 Respiratory Toxicity 0.596


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.61 IGC50 3.057
LC50FM 4.199 LC50DM 4.163


Tox21 Pathway

Property Value Property Value
NR-AR 0.391 NR-AR-LBD 0.201
NR-AhR 0.965 NR-Aromatase 0.04
NR-ER 0.826 NR-ER-LBD 0.492
NR-PPAR-gamma 0.538 SR-ARE 0.891
SR-ATAD5 0.655 SR-HSE 0.099
SR-MMP 0.973 SR-p53 0.795


Similar covalent inhibitors

CI000032

Similarity Score: 0.55

CI001611

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.