Compound information

Natural Products
ZC829179
Molecular Formula
C14H21NO3
Molecular Weight
251.152143532 g/mol
Structure
IUPAC Name
benzyl N-[(1R)-1-(hydroxymethyl)-3-methyl-butyl]carbamate
InChI
InChI=1S/C14H21NO3/c1-11(2)8-13(9-16)15-14(17)18-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,15,17)/t13-/m1/s1
InChI Key
YGARWTHXCINBQM-CYBMUJFWSA-N
SMILES
CC(C)C[C@H](CO)NC(=O)OCc1ccccc1
Source
ZINC000006616379

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 58.56 Å2 LogP 2.873
LogS -3.345 LogD 3.076


Absorption

Property Value Property Value
Pgp inhibitor 0.108 Pgp substrate 0.009
HIA 0.968 F20 % 0.994
F30 % 0.596 Caco-2 -4.666
MDCK -4.78


Distribution

Property Value Property Value
BBB Penetration 0.812 PPB 68.261
VD 1.087 Fu 0.794


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.953 CYP1A2 substrate 0.678
CYP2A6 substrate 0.586 CYP2B6 substrate 0.621
CYP2C19 inhibitor 0.704 CYP2C19 substrate 0.752
CYP2C8 substrate 0.709 CYP2C9 inhibitor 0.334
CYP2C9 substrate 0.992 CYP2D6 inhibitor 0.032
CYP2D6 substrate 0.812 CYP2E1 substrate 0.177
CYP3A4 inhibitor 0.165 CYP3A4 substrate 0.975


Excretion

Property Value Property Value
T1/2 0.78 CL 7.104


Toxicity

Property Value Property Value
hERG Blockers 0.001 Hepatotoxicity 0.843
Mutagenicity 0.334 Rat Oral Acute Toxicity 0.007
FDAMDD 0.112 Skin Sensitization 0.202
Carcinogenicity 0.262 Eye Corrosion 0.003
Eye Irritation 0.038 Respiratory Toxicity 0.017


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.219 IGC50 2.851
LC50FM 3.652 LC50DM 4.152


Tox21 Pathway

Property Value Property Value
NR-AR 0.107 NR-AR-LBD 0.204
NR-AhR 0.004 NR-Aromatase 0.03
NR-ER 0.272 NR-ER-LBD 0.264
NR-PPAR-gamma 0.187 SR-ARE 0.024
SR-ATAD5 0.293 SR-HSE 0.099
SR-MMP 0.008 SR-p53 0.018


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CI002024

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CI002988

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CI003004

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CI003018

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CI003019

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CI003022

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CI003025

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CI003027

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CI003028

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Similar covalent drugs

No similar covalent drugs found for this compound.