Compound information

Natural Products
ZC57221
Molecular Formula
C10H13NO3
Molecular Weight
195.089543276 g/mol
Structure
IUPAC Name
6-(2,5-dioxopyrrol-1-yl)hexanal
InChI
InChI=1S/C10H13NO3/c12-8-4-2-1-3-7-11-9(13)5-6-10(11)14/h5-6,8H,1-4,7H2
InChI Key
ZWIGHFZUSGHZEZ-UHFFFAOYSA-N
SMILES
O=CCCCCCN1C(=O)C=CC1=O
Source
ZINC000022061941

Warheads

Acrylamide
Acrylamide
Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 54.45 Å2 LogP 0.911
LogS -2.135 LogD 0.171


Absorption

Property Value Property Value
Pgp inhibitor 0.367 Pgp substrate 0.011
HIA 0.962 F20 % 0.937
F30 % 0.091 Caco-2 -4.594
MDCK -4.428


Distribution

Property Value Property Value
BBB Penetration 0.974 PPB 68.207
VD 0.682 Fu 0.426


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.897 CYP1A2 substrate 0.498
CYP2A6 substrate 0.364 CYP2B6 substrate 0.515
CYP2C19 inhibitor 0.215 CYP2C19 substrate 0.468
CYP2C8 substrate 0.546 CYP2C9 inhibitor 0.047
CYP2C9 substrate 0.02 CYP2D6 inhibitor 0.051
CYP2D6 substrate 0.109 CYP2E1 substrate 0.635
CYP3A4 inhibitor 0.014 CYP3A4 substrate 0.052


Excretion

Property Value Property Value
T1/2 0.855 CL 3.898


Toxicity

Property Value Property Value
hERG Blockers 0.02 Hepatotoxicity 0.416
Mutagenicity 0.168 Rat Oral Acute Toxicity 0.378
FDAMDD 0.192 Skin Sensitization 0.998
Carcinogenicity 0.311 Eye Corrosion 0.959
Eye Irritation 0.976 Respiratory Toxicity 0.079


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.433 IGC50 3.744
LC50FM 4.057 LC50DM 4.256


Tox21 Pathway

Property Value Property Value
NR-AR 0.119 NR-AR-LBD 0.447
NR-AhR 0.009 NR-Aromatase 0.15
NR-ER 0.323 NR-ER-LBD 0.38
NR-PPAR-gamma 0.844 SR-ARE 0.787
SR-ATAD5 0.609 SR-HSE 0.893
SR-MMP 0.136 SR-p53 0.806


Similar covalent inhibitors

CI002731

Similarity Score: 0.71

CI002724

Similarity Score: 0.67

CI002710

Similarity Score: 0.62

CI002153

Similarity Score: 0.59

CI002748

Similarity Score: 0.59

CI002705

Similarity Score: 0.56



Similar covalent drugs

No similar covalent drugs found for this compound.