Compound information

Natural Products
ZC259962
Molecular Formula
C11H12N2O2
Molecular Weight
204.089877624 g/mol
Structure
IUPAC Name
benzyl N-[(1R)-1-cyanoethyl]carbamate
InChI
InChI=1S/C11H12N2O2/c1-9(7-12)13-11(14)15-8-10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,13,14)/t9-/m1/s1
InChI Key
RKPTZVZVBGXQSI-SECBINFHSA-N
SMILES
C[C@H](C#N)NC(=O)OCc1ccccc1
Source
ZINC000039185927

Warheads

Nitrile
Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 62.12 Å2 LogP 1.503
LogS -1.998 LogD 1.807


Absorption

Property Value Property Value
Pgp inhibitor 0.163 Pgp substrate 0.002
HIA 0.965 F20 % 0.993
F30 % 0.763 Caco-2 -4.608
MDCK -4.548


Distribution

Property Value Property Value
BBB Penetration 0.797 PPB 48.978
VD 0.665 Fu 0.489


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.754
CYP2A6 substrate 0.721 CYP2B6 substrate 0.709
CYP2C19 inhibitor 0.501 CYP2C19 substrate 0.815
CYP2C8 substrate 0.752 CYP2C9 inhibitor 0.278
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.003
CYP2D6 substrate 0.88 CYP2E1 substrate 0.855
CYP3A4 inhibitor 0.104 CYP3A4 substrate 0.995


Excretion

Property Value Property Value
T1/2 0.78 CL 5.811


Toxicity

Property Value Property Value
hERG Blockers 0.004 Hepatotoxicity 0.998
Mutagenicity 0.709 Rat Oral Acute Toxicity 0.318
FDAMDD 0.859 Skin Sensitization 0.123
Carcinogenicity 0.091 Eye Corrosion 0.019
Eye Irritation 0.839 Respiratory Toxicity 0.982


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.132 IGC50 2.476
LC50FM 4.165 LC50DM 6.142


Tox21 Pathway

Property Value Property Value
NR-AR 0.147 NR-AR-LBD 0.235
NR-AhR 0.003 NR-Aromatase 0.027
NR-ER 0.24 NR-ER-LBD 0.286
NR-PPAR-gamma 0.169 SR-ARE 0.028
SR-ATAD5 0.251 SR-HSE 0.085
SR-MMP 0.006 SR-p53 0.012


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CI003032

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Similar covalent drugs

No similar covalent drugs found for this compound.