Compound information

Natural Products
ZC409969
Molecular Formula
C12H16NO7P
Molecular Weight
317.066438482 g/mol
Structure
IUPAC Name
(2R)-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-/m1/s1
InChI Key
RTXDKVFNAOMDFV-SNVBAGLBSA-N
SMILES
COP(=O)(OC)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
Source
ZINC000097757462

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 0.815
LogS -2.255 LogD -0.674


Absorption

Property Value Property Value
Pgp inhibitor 0.002 Pgp substrate 0.002
HIA 0.948 F20 % 0.989
F30 % 0.046 Caco-2 -5.598
MDCK -5.316


Distribution

Property Value Property Value
BBB Penetration 0.783 PPB 54.777
VD 0.408 Fu 0.54


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.004 CYP1A2 substrate 0.567
CYP2A6 substrate 0.591 CYP2B6 substrate 0.62
CYP2C19 inhibitor 0.066 CYP2C19 substrate 0.805
CYP2C8 substrate 0.598 CYP2C9 inhibitor 0.034
CYP2C9 substrate 0.965 CYP2D6 inhibitor 0.01
CYP2D6 substrate 0.227 CYP2E1 substrate 0.749
CYP3A4 inhibitor 0.014 CYP3A4 substrate 0.171


Excretion

Property Value Property Value
T1/2 0.763 CL 2.63


Toxicity

Property Value Property Value
hERG Blockers 0.01 Hepatotoxicity 0.407
Mutagenicity 0.832 Rat Oral Acute Toxicity 0.083
FDAMDD 0.058 Skin Sensitization 0.015
Carcinogenicity 0.002 Eye Corrosion 0.003
Eye Irritation 0.068 Respiratory Toxicity 0.034


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.09 IGC50 1.872
LC50FM 3.094 LC50DM 5.803


Tox21 Pathway

Property Value Property Value
NR-AR 0.403 NR-AR-LBD 0.332
NR-AhR 0.015 NR-Aromatase 0.025
NR-ER 0.354 NR-ER-LBD 0.403
NR-PPAR-gamma 0.465 SR-ARE 0.31
SR-ATAD5 0.265 SR-HSE 0.019
SR-MMP 0.013 SR-p53 0.027


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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.