General Information
ZINC ID/ Molecule Name ZINC000028898261
Molecular Weight (Da) 531
SMILES C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2cccc[n+]2[O-])cc1
Molecular Formula C20Cl1N2O7S3
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028898261
Molar Refractivity 122.204
HBA 6
HBD 1
Rotatable Bonds 7
Heavy Atoms 33
LogP 0.696
Activity (Ki) in nM 120.226
Polar Surface Area (PSA) 166.53
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028898261
Human intestinal absorption+
Caco-2-
Blood brain barrier-
P-glycoprotein inhibitior-
P-glycoprotein substrate-
Cyp3a4 substrate+
Cyp2c9 substrate+
Cyp2d6 substrate-
Cyp3a4 inhibition-
Cyp2c9 inhibition+
Cyp2c19 inhibition+
Cyp2d6 inhibition-
Cyp1a2 inhibition-
Oatp2b1 inhibitor-
Oatp1b1 inhibitor+
Oatp1b3 inhibitor+
Mate1 inhibitor-
Oct2 inhibitor-
Bsep inhibitor+
Acute oral toxicity+
Carcinogenicity (binary)-
Ames mutagenesis-
Human ether-a-go-go-related
gene inhibition		-
Biodegradation-
Glucocorticoid receptor binding+
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding0.95180392
Pharmacokinetic Properties
Number of aromatic heavy atoms18
Fraction csp30.15
Ilogp2.18
Xlogp31.71
Wlogp5.17
Mlogp2.15
Silicos-it log p0.7
Consensus log p2.38
Esol log s-4.15
Esol solubility (mg/ml)0.0375
Esol solubility (mol/l)0.0000706
Esol classModerately
Ali log s-4.79
Ali solubility (mg/ml)0.00858
Ali solubility (mol/l)0.0000162
Ali classModerately
Silicos-it logsw-6.71
Silicos-it solubility (mg/ml)0.000103
Silicos-it solubility (mol/l)0.00000019
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-8.33
Lipinski number of violations1
Ghose number of violations1
Veber number of violations1
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts2
Leadlikeness number of violations1
Synthetic accessibility4.02
Pharmacokinetic Properties
Logs-4.536
Logd1.721
Logp1.324
F (20%)0.002
F (30%)0.002
Mdck-
Ppb92.47%
Vdss0.374
Fu14.46%
Cyp1a2-inh0.021
Cyp1a2-sub0.151
Cyp2c19-inh0.139
Cyp2c19-sub0.814
Cl0.954
T120.047
H-ht0.96
Dili0.998
Roa0.031
Fdamdd0.988
Skinsen0.025
Ec0.003
Ei0.01
Respiratory0.003
Bcf0.058
Igc503.219
Lc503.666
Lc50dm4.433
Nr-ar0.004
Nr-ar-lbd0.047
Nr-ahr0.029
Nr-aromatase0.011
Nr-er0.056
Nr-er-lbd0.005
Nr-ppar-gamma0.005
Sr-are0.297
Sr-atad50.004
Sr-hse0.001
Sr-mmp0.513
Sr-p530.002
Vol459.342
Dense1.154
Flex0.292
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity-
Toxicophores1
Qed0.364
Synth3.32
Fsp30.15
Mce-1852
Natural product-likeness-1.244
Alarm nmr2
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected