Compound information

Natural Products
ZC59312
Molecular Formula
C8H7NO2
Molecular Weight
149.047678464 g/mol
Structure
IUPAC Name
3-formylbenzamide
InChI
InChI=1S/C8H7NO2/c9-8(11)7-3-1-2-6(4-7)5-10/h1-5H,(H2,9,11)
InChI Key
AYYCJLDODRZCOB-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc(C=O)c1
Source
ZINC000029404628

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 11 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 60.16 Å2 LogP 0.453
LogS -2.156 LogD 0.501


Absorption

Property Value Property Value
Pgp inhibitor 0.01 Pgp substrate 0.025
HIA 0.962 F20 % 0.993
F30 % 0.919 Caco-2 -4.614
MDCK -4.748


Distribution

Property Value Property Value
BBB Penetration 0.996 PPB 50.372
VD 1.063 Fu 0.104


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.009 CYP1A2 substrate 0.656
CYP2A6 substrate 0.844 CYP2B6 substrate 0.71
CYP2C19 inhibitor 0.031 CYP2C19 substrate 0.514
CYP2C8 substrate 0.489 CYP2C9 inhibitor 0.021
CYP2C9 substrate 0.01 CYP2D6 inhibitor 0.007
CYP2D6 substrate 0.138 CYP2E1 substrate 0.987
CYP3A4 inhibitor 0.007 CYP3A4 substrate 0.13


Excretion

Property Value Property Value
T1/2 0.321 CL 6.978


Toxicity

Property Value Property Value
hERG Blockers 0.023 Hepatotoxicity 0.177
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.002
FDAMDD 0.144 Skin Sensitization 0.001
Carcinogenicity 0.039 Eye Corrosion 0.004
Eye Irritation 0.987 Respiratory Toxicity 0.051


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.38 IGC50 2.726
LC50FM 3.414 LC50DM 2.881


Tox21 Pathway

Property Value Property Value
NR-AR 0.083 NR-AR-LBD 0.193
NR-AhR 0.004 NR-Aromatase 0.041
NR-ER 0.228 NR-ER-LBD 0.292
NR-PPAR-gamma 0.235 SR-ARE 0.062
SR-ATAD5 0.531 SR-HSE 0.063
SR-MMP 0.009 SR-p53 0.016


Similar covalent inhibitors

CI000415

Similarity Score: 0.61

CI000287

Similarity Score: 0.59

CI000042

Similarity Score: 0.56

CI000359

Similarity Score: 0.56

CI000413

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.