Compound information

Natural Products
ZC3176466
Molecular Formula
C26H32N2O4
Molecular Weight
436.236207504 g/mol
Structure
IUPAC Name
benzyl 4-(1-benzyloxycarbonyl-4-piperidyl)piperidine-1-carboxylate
InChI
InChI=1S/C26H32N2O4/c29-25(31-19-21-7-3-1-4-8-21)27-15-11-23(12-16-27)24-13-17-28(18-14-24)26(30)32-20-22-9-5-2-6-10-22/h1-10,23-24H,11-20H2
InChI Key
FXYFSXSVGRNODQ-UHFFFAOYSA-N
SMILES
O=C(OCc1ccccc1)N1CCC(C2CCN(C(=O)OCc3ccccc3)CC2)CC1
Source
ZINC000224015016

Warheads

Carbamate
Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 32 Ring Count 4
Heteroatom Count 6 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 59.08 Å2 LogP 5.464
LogS -5.925 LogD 4.273


Absorption

Property Value Property Value
Pgp inhibitor 0.896 Pgp substrate 0.01
HIA 0.971 F20 % 0.804
F30 % 0.039 Caco-2 -4.294
MDCK -4.635


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 97.496
VD 3.36 Fu 2.159


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.011 CYP1A2 substrate 0.497
CYP2A6 substrate 0.442 CYP2B6 substrate 0.714
CYP2C19 inhibitor 0.847 CYP2C19 substrate 0.659
CYP2C8 substrate 0.629 CYP2C9 inhibitor 0.973
CYP2C9 substrate 0.137 CYP2D6 inhibitor 0.075
CYP2D6 substrate 0.68 CYP2E1 substrate 0.335
CYP3A4 inhibitor 0.887 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.189 CL 3.484


Toxicity

Property Value Property Value
hERG Blockers 0.994 Hepatotoxicity 0.801
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.323
FDAMDD 0.912 Skin Sensitization 0.194
Carcinogenicity 0.062 Eye Corrosion 0.0
Eye Irritation 0.0 Respiratory Toxicity 0.073


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.965 IGC50 5.196
LC50FM 0.046 LC50DM 0.292


Tox21 Pathway

Property Value Property Value
NR-AR 0.426 NR-AR-LBD 0.159
NR-AhR 0.032 NR-Aromatase 0.048
NR-ER 0.301 NR-ER-LBD 0.486
NR-PPAR-gamma 0.188 SR-ARE 0.756
SR-ATAD5 0.335 SR-HSE 0.602
SR-MMP 0.043 SR-p53 0.065


Similar covalent inhibitors

CI001112

Similarity Score: 0.53

CI001108

Similarity Score: 0.51

CI001118

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.