Compound information

Natural Products
ZC1846671
Molecular Formula
C19H30N2O4S
Molecular Weight
382.19262844 g/mol
Structure
IUPAC Name
tert-butyl 4-[4-[(1R)-1-methylpropyl]phenyl]sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C19H30N2O4S/c1-6-15(2)16-7-9-17(10-8-16)26(23,24)21-13-11-20(12-14-21)18(22)25-19(3,4)5/h7-10,15H,6,11-14H2,1-5H3/t15-/m1/s1
InChI Key
QLQPWQOARWMQDI-OAHLLOKOSA-N
SMILES
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
Source
ZINC000017078164

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.99
LogS -5.103 LogD 3.898


Absorption

Property Value Property Value
Pgp inhibitor 0.058 Pgp substrate 0.135
HIA 0.969 F20 % 0.985
F30 % 0.969 Caco-2 -4.454
MDCK -4.855


Distribution

Property Value Property Value
BBB Penetration 0.395 PPB 90.014
VD 1.578 Fu 0.864


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.064 CYP1A2 substrate 0.407
CYP2A6 substrate 0.707 CYP2B6 substrate 0.665
CYP2C19 inhibitor 0.852 CYP2C19 substrate 0.838
CYP2C8 substrate 0.628 CYP2C9 inhibitor 0.626
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.221
CYP2D6 substrate 0.933 CYP2E1 substrate 0.717
CYP3A4 inhibitor 0.683 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.225 CL 8.014


Toxicity

Property Value Property Value
hERG Blockers 0.969 Hepatotoxicity 0.74
Mutagenicity 0.121 Rat Oral Acute Toxicity 0.212
FDAMDD 0.114 Skin Sensitization 0.0
Carcinogenicity 0.822 Eye Corrosion 0.007
Eye Irritation 0.017 Respiratory Toxicity 0.693


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.809 IGC50 3.882
LC50FM 3.131 LC50DM 3.216


Tox21 Pathway

Property Value Property Value
NR-AR 0.194 NR-AR-LBD 0.264
NR-AhR 0.011 NR-Aromatase 0.778
NR-ER 0.228 NR-ER-LBD 0.429
NR-PPAR-gamma 0.13 SR-ARE 0.757
SR-ATAD5 0.369 SR-HSE 0.086
SR-MMP 0.041 SR-p53 0.035


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CI001181

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CI001183

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CI001184

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CI001185

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CI001188

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CI001189

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CI001186

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CI001187

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Similar covalent drugs

No similar covalent drugs found for this compound.