Compound information

Natural Products
ZC441136
Molecular Formula
C12H16NO7P
Molecular Weight
317.066438482 g/mol
Structure
IUPAC Name
(2S)-2-(benzyloxycarbonylamino)-2-dimethoxyphosphoryl-acetic acid
InChI
InChI=1S/C12H16NO7P/c1-18-21(17,19-2)10(11(14)15)13-12(16)20-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChI Key
RTXDKVFNAOMDFV-JTQLQIEISA-N
SMILES
COP(=O)(OC)[C@H](NC(=O)OCc1ccccc1)C(=O)O
Source
ZINC000097757461

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 1
Heteroatom Count 9 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 111.16 Å2 LogP 0.73
LogS -2.11 LogD -0.534


Absorption

Property Value Property Value
Pgp inhibitor 0.001 Pgp substrate 0.001
HIA 0.338 F20 % 0.969
F30 % 0.055 Caco-2 -6.155
MDCK -5.416


Distribution

Property Value Property Value
BBB Penetration 0.212 PPB 79.858
VD 0.422 Fu 0.629


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.001 CYP1A2 substrate 0.614
CYP2A6 substrate 0.474 CYP2B6 substrate 0.553
CYP2C19 inhibitor 0.039 CYP2C19 substrate 0.852
CYP2C8 substrate 0.709 CYP2C9 inhibitor 0.014
CYP2C9 substrate 0.992 CYP2D6 inhibitor 0.002
CYP2D6 substrate 0.254 CYP2E1 substrate 0.482
CYP3A4 inhibitor 0.004 CYP3A4 substrate 0.274


Excretion

Property Value Property Value
T1/2 0.717 CL 3.249


Toxicity

Property Value Property Value
hERG Blockers 0.012 Hepatotoxicity 0.61
Mutagenicity 0.616 Rat Oral Acute Toxicity 0.065
FDAMDD 0.058 Skin Sensitization 0.021
Carcinogenicity 0.003 Eye Corrosion 0.002
Eye Irritation 0.054 Respiratory Toxicity 0.042


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.001 IGC50 1.687
LC50FM 2.752 LC50DM 6.055


Tox21 Pathway

Property Value Property Value
NR-AR 0.283 NR-AR-LBD 0.3
NR-AhR 0.013 NR-Aromatase 0.029
NR-ER 0.328 NR-ER-LBD 0.422
NR-PPAR-gamma 0.447 SR-ARE 0.149
SR-ATAD5 0.29 SR-HSE 0.02
SR-MMP 0.012 SR-p53 0.024


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CI003001

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CI003011

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CI003002

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CI003006

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CI003007

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CI003042

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Similar covalent drugs

No similar covalent drugs found for this compound.