Compound information

Natural Products
ZC2652941
Molecular Formula
C21H30F3N3O2
Molecular Weight
413.22901186 g/mol
Structure
IUPAC Name
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
InChI
InChI=1S/C21H30F3N3O2/c1-20(2,3)29-19(28)27-12-10-25(11-13-27)15-16-6-7-17(21(22,23)24)14-18(16)26-8-4-5-9-26/h6-7,14H,4-5,8-13,15H2,1-3H3
InChI Key
VGHKBHOONDBNAK-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1
Source
ZINC000221841749

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 29 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 36.02 Å2 LogP 4.722
LogS -4.513 LogD 4.402


Absorption

Property Value Property Value
Pgp inhibitor 0.993 Pgp substrate 0.768
HIA 0.96 F20 % 0.858
F30 % 0.976 Caco-2 -4.763
MDCK -5.002


Distribution

Property Value Property Value
BBB Penetration 0.987 PPB 83.314
VD 3.868 Fu 0.641


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.233 CYP1A2 substrate 0.507
CYP2A6 substrate 0.706 CYP2B6 substrate 0.562
CYP2C19 inhibitor 0.606 CYP2C19 substrate 0.563
CYP2C8 substrate 0.419 CYP2C9 inhibitor 0.146
CYP2C9 substrate 0.119 CYP2D6 inhibitor 0.932
CYP2D6 substrate 0.745 CYP2E1 substrate 0.35
CYP3A4 inhibitor 0.17 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.044 CL 5.254


Toxicity

Property Value Property Value
hERG Blockers 0.999 Hepatotoxicity 0.974
Mutagenicity 0.104 Rat Oral Acute Toxicity 0.659
FDAMDD 0.53 Skin Sensitization 0.791
Carcinogenicity 0.034 Eye Corrosion 0.001
Eye Irritation 0.001 Respiratory Toxicity 0.995


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.414 IGC50 4.094
LC50FM 3.823 LC50DM 0.018


Tox21 Pathway

Property Value Property Value
NR-AR 0.452 NR-AR-LBD 0.234
NR-AhR 0.238 NR-Aromatase 0.085
NR-ER 0.259 NR-ER-LBD 0.485
NR-PPAR-gamma 0.156 SR-ARE 0.815
SR-ATAD5 0.328 SR-HSE 0.158
SR-MMP 0.028 SR-p53 0.257


Similar covalent inhibitors

CI004691

Similarity Score: 0.74

CI004689

Similarity Score: 0.73

CI004687

Similarity Score: 0.62

CI004703

Similarity Score: 0.58

CI004690

Similarity Score: 0.57

CI004692

Similarity Score: 0.57

CI004688

Similarity Score: 0.56

CI004693

Similarity Score: 0.56

CI004700

Similarity Score: 0.56

CI004701

Similarity Score: 0.56

CI004702

Similarity Score: 0.56

CI004696

Similarity Score: 0.55

CI004694

Similarity Score: 0.54

CI004695

Similarity Score: 0.53

CI004704

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.