Compound information

Natural Products
ZC2600840
Molecular Formula
C21H32N2O3
Molecular Weight
360.241292884 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-1-(cyclooctylcarbamoyl)-2-methyl-propyl]carbamate
InChI
InChI=1S/C21H32N2O3/c1-16(2)19(20(24)22-18-13-9-4-3-5-10-14-18)23-21(25)26-15-17-11-7-6-8-12-17/h6-8,11-12,16,18-19H,3-5,9-10,13-15H2,1-2H3,(H,22,24)(H,23,25)/t19-/m0/s1
InChI Key
SSPJGJHPVRQVGX-IBGZPJMESA-N
SMILES
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCCCC1
Source
ZINC000408999876

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 2
Heteroatom Count 5 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 67.43 Å2 LogP 4.872
LogS -4.076 LogD 3.967


Absorption

Property Value Property Value
Pgp inhibitor 0.048 Pgp substrate 0.374
HIA 0.97 F20 % 0.993
F30 % 0.88 Caco-2 -4.576
MDCK -4.65


Distribution

Property Value Property Value
BBB Penetration 0.645 PPB 93.105
VD 0.878 Fu 2.203


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.105 CYP1A2 substrate 0.536
CYP2A6 substrate 0.599 CYP2B6 substrate 0.573
CYP2C19 inhibitor 0.88 CYP2C19 substrate 0.877
CYP2C8 substrate 0.717 CYP2C9 inhibitor 0.522
CYP2C9 substrate 0.129 CYP2D6 inhibitor 0.046
CYP2D6 substrate 0.226 CYP2E1 substrate 0.204
CYP3A4 inhibitor 0.935 CYP3A4 substrate 0.402


Excretion

Property Value Property Value
T1/2 0.443 CL 4.237


Toxicity

Property Value Property Value
hERG Blockers 0.205 Hepatotoxicity 0.938
Mutagenicity 0.005 Rat Oral Acute Toxicity 0.332
FDAMDD 0.169 Skin Sensitization 0.03
Carcinogenicity 0.006 Eye Corrosion 0.004
Eye Irritation 0.007 Respiratory Toxicity 0.048


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.267 IGC50 4.91
LC50FM 4.476 LC50DM 5.279


Tox21 Pathway

Property Value Property Value
NR-AR 0.144 NR-AR-LBD 0.171
NR-AhR 0.003 NR-Aromatase 0.085
NR-ER 0.258 NR-ER-LBD 0.356
NR-PPAR-gamma 0.357 SR-ARE 0.229
SR-ATAD5 0.321 SR-HSE 0.423
SR-MMP 0.351 SR-p53 0.081


Similar covalent inhibitors

CI000827

Similarity Score: 0.54

CI000373

Similarity Score: 0.52

CI007861

Similarity Score: 0.52

CI000824

Similarity Score: 0.52

CI000823

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.