General Information
ZINC ID/ Molecule Name ZINC000028898277
Molecular Weight (Da) 520
SMILES C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)C2CCCCC2)cc1
Molecular Formula C21Cl1N1O6S3
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028898277
Molar Refractivity 125.471
HBA 6
HBD 1
Rotatable Bonds 7
Heavy Atoms 32
LogP 4.277
Activity (Ki) in nM 8.9125
Polar Surface Area (PSA) 139.59
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028898277
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 binding0.973
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.43
Ilogp2.82
Xlogp33.7
Wlogp6.81
Mlogp2.79
Silicos-it log p2.64
Consensus log p3.75
Esol log s-5.21
Esol solubility (mg/ml)0.0032
Esol solubility (mol/l)0.00000615
Esol classModerately
Ali log s-6.32
Ali solubility (mg/ml)0.000248
Ali solubility (mol/l)0.00000047
Ali classPoorly sol
Silicos-it logsw-7.42
Silicos-it solubility (mg/ml)0.00002
Silicos-it solubility (mol/l)3.85E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.85
Lipinski number of violations1
Ghose number of violations2
Veber number of violations0
Egan number of violations2
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility4.23
Pharmacokinetic Properties
Logs-5.122
Logd2.398
Logp3.927
F (20%)0.001
F (30%)0.023
Mdck-
Ppb96.91%
Vdss0.467
Fu1.89%
Cyp1a2-inh0.139
Cyp1a2-sub0.632
Cyp2c19-inh0.58
Cyp2c19-sub0.848
Cl1.337
T120.018
H-ht0.982
Dili0.998
Roa0.126
Fdamdd0.992
Skinsen0.022
Ec0.003
Ei0.009
Respiratory0.005
Bcf0.18
Igc503.88
Lc503.857
Lc50dm4.513
Nr-ar0.001
Nr-ar-lbd0.011
Nr-ahr0.021
Nr-aromatase0.029
Nr-er0.071
Nr-er-lbd0.005
Nr-ppar-gamma0.017
Sr-are0.402
Sr-atad50.003
Sr-hse0.002
Sr-mmp0.775
Sr-p530.003
Vol464.76
Dense1.117
Flex0.292
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores1
Qed0.593
Synth3.026
Fsp30.429
Mce-1885
Natural product-likeness-1.362
Alarm nmr2
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected