Compound information

Natural Products
ZC330037
Molecular Formula
C14H19N5O2
Molecular Weight
289.153874848 g/mol
Structure
IUPAC Name
tert-butyl 4-(5-cyanopyrimidin-2-yl)piperazine-1-carboxylate
InChI
InChI=1S/C14H19N5O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)12-16-9-11(8-15)10-17-12/h9-10H,4-7H2,1-3H3
InChI Key
RQLQHVJKRYYDJZ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(c2ncc(C#N)cn2)CC1
Source
ZINC000202259575

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 1
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 82.35 Å2 LogP 1.645
LogS -2.738 LogD 2.854


Absorption

Property Value Property Value
Pgp inhibitor 0.078 Pgp substrate 0.816
HIA 0.965 F20 % 0.993
F30 % 0.972 Caco-2 -4.454
MDCK -4.909


Distribution

Property Value Property Value
BBB Penetration 0.921 PPB 88.886
VD 0.999 Fu 0.623


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.01 CYP1A2 substrate 0.397
CYP2A6 substrate 0.496 CYP2B6 substrate 0.603
CYP2C19 inhibitor 0.459 CYP2C19 substrate 0.698
CYP2C8 substrate 0.47 CYP2C9 inhibitor 0.104
CYP2C9 substrate 0.729 CYP2D6 inhibitor 0.006
CYP2D6 substrate 0.861 CYP2E1 substrate 0.419
CYP3A4 inhibitor 0.007 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.564 CL 6.243


Toxicity

Property Value Property Value
hERG Blockers 0.279 Hepatotoxicity 0.994
Mutagenicity 0.575 Rat Oral Acute Toxicity 0.362
FDAMDD 0.549 Skin Sensitization 0.011
Carcinogenicity 0.745 Eye Corrosion 0.003
Eye Irritation 0.078 Respiratory Toxicity 0.576


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.392 IGC50 2.476
LC50FM 2.837 LC50DM 2.419


Tox21 Pathway

Property Value Property Value
NR-AR 0.497 NR-AR-LBD 0.202
NR-AhR 0.013 NR-Aromatase 0.041
NR-ER 0.255 NR-ER-LBD 0.305
NR-PPAR-gamma 0.154 SR-ARE 0.112
SR-ATAD5 0.336 SR-HSE 0.061
SR-MMP 0.006 SR-p53 0.039


Similar covalent inhibitors

CI003463

Similarity Score: 0.59

CI000266

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.