Compound information

Natural Products
ZC823938
Molecular Formula
C14H21NO3
Molecular Weight
251.152143532 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-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-/m0/s1
InChI Key
YGARWTHXCINBQM-ZDUSSCGKSA-N
SMILES
CC(C)C[C@@H](CO)NC(=O)OCc1ccccc1
Source
ZINC000006616246

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 2.516
LogS -3.185 LogD 2.963


Absorption

Property Value Property Value
Pgp inhibitor 0.057 Pgp substrate 0.025
HIA 0.966 F20 % 0.994
F30 % 0.519 Caco-2 -4.596
MDCK -4.594


Distribution

Property Value Property Value
BBB Penetration 0.971 PPB 76.115
VD 1.113 Fu 0.899


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.927 CYP1A2 substrate 0.756
CYP2A6 substrate 0.591 CYP2B6 substrate 0.689
CYP2C19 inhibitor 0.359 CYP2C19 substrate 0.881
CYP2C8 substrate 0.801 CYP2C9 inhibitor 0.216
CYP2C9 substrate 0.987 CYP2D6 inhibitor 0.031
CYP2D6 substrate 0.989 CYP2E1 substrate 0.107
CYP3A4 inhibitor 0.034 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.828 CL 8.254


Toxicity

Property Value Property Value
hERG Blockers 0.004 Hepatotoxicity 0.974
Mutagenicity 0.42 Rat Oral Acute Toxicity 0.006
FDAMDD 0.099 Skin Sensitization 0.063
Carcinogenicity 0.284 Eye Corrosion 0.005
Eye Irritation 0.023 Respiratory Toxicity 0.011


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.351 IGC50 2.912
LC50FM 3.639 LC50DM 4.574


Tox21 Pathway

Property Value Property Value
NR-AR 0.087 NR-AR-LBD 0.176
NR-AhR 0.004 NR-Aromatase 0.028
NR-ER 0.261 NR-ER-LBD 0.254
NR-PPAR-gamma 0.199 SR-ARE 0.033
SR-ATAD5 0.288 SR-HSE 0.116
SR-MMP 0.006 SR-p53 0.013


Similar covalent inhibitors

CI003014

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CI002986

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CI000102

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CI003015

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CI003016

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CI003026

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CI003020

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CI003021

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CI003024

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CI003030

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CI006844

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CI001985

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CI002024

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CI002987

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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.