Compound information

Natural Products
ZC2611343
Molecular Formula
C23H28FN3O2
Molecular Weight
397.216555356 g/mol
Structure
IUPAC Name
8-[(3-fluorophenyl)methyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
InChI
InChI=1S/C23H28FN3O2/c1-29-21-7-3-6-20(15-21)25-22(28)27-13-10-23(17-27)8-11-26(12-9-23)16-18-4-2-5-19(24)14-18/h2-7,14-15H,8-13,16-17H2,1H3,(H,25,28)
InChI Key
MSBZJZWWXHHECC-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)N2CCC3(CCN(Cc4cccc(F)c4)CC3)C2)c1
Source
ZINC000096046630

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 29 Ring Count 4
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 44.81 Å2 LogP 4.035
LogS -5.116 LogD 3.998


Absorption

Property Value Property Value
Pgp inhibitor 0.997 Pgp substrate 0.045
HIA 0.966 F20 % 0.991
F30 % 0.978 Caco-2 -4.995
MDCK -4.91


Distribution

Property Value Property Value
BBB Penetration 0.848 PPB 96.462
VD 1.751 Fu 1.452


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.676
CYP2A6 substrate 0.693 CYP2B6 substrate 0.587
CYP2C19 inhibitor 0.288 CYP2C19 substrate 0.947
CYP2C8 substrate 0.859 CYP2C9 inhibitor 0.117
CYP2C9 substrate 0.009 CYP2D6 inhibitor 0.979
CYP2D6 substrate 0.995 CYP2E1 substrate 0.139
CYP3A4 inhibitor 0.949 CYP3A4 substrate 0.91


Excretion

Property Value Property Value
T1/2 0.296 CL 8.692


Toxicity

Property Value Property Value
hERG Blockers 0.997 Hepatotoxicity 0.571
Mutagenicity 0.008 Rat Oral Acute Toxicity 0.553
FDAMDD 0.727 Skin Sensitization 0.928
Carcinogenicity 0.001 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.993


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.916 IGC50 3.884
LC50FM 2.543 LC50DM 2.411


Tox21 Pathway

Property Value Property Value
NR-AR 0.371 NR-AR-LBD 0.176
NR-AhR 0.626 NR-Aromatase 0.075
NR-ER 0.416 NR-ER-LBD 0.381
NR-PPAR-gamma 0.182 SR-ARE 0.886
SR-ATAD5 0.408 SR-HSE 0.108
SR-MMP 0.126 SR-p53 0.109


Similar covalent inhibitors

CI003397

Similarity Score: 0.55

CI003428

Similarity Score: 0.53

CI003398

Similarity Score: 0.51

CI003403

Similarity Score: 0.51

CI003407

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.