General Information
ZINC ID/ Molecule Name ZINC000016504386
Molecular Weight (Da) 441
SMILES CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1)C(=O)c1ccco1
Molecular Formula C24F1N2O3S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000016504386
Molar Refractivity 115.395
HBA 3
HBD 0
Rotatable Bonds 6
Heavy Atoms 31
LogP 3.785
Activity (Ki) in nM 870.964
Polar Surface Area (PSA) 82
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000016504386
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 binding1.07995533
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.33
Ilogp3.79
Xlogp34.68
Wlogp4.47
Mlogp2.92
Silicos-it log p5.3
Consensus log p4.23
Esol log s-5.37
Esol solubility (mg/ml)0.00186
Esol solubility (mol/l)0.00000423
Esol classModerately
Ali log s-6.13
Ali solubility (mg/ml)0.000327
Ali solubility (mol/l)0.00000074
Ali classPoorly sol
Silicos-it logsw-6.88
Silicos-it solubility (mg/ml)0.0000581
Silicos-it solubility (mol/l)0.00000013
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.66
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility4.09
Pharmacokinetic Properties
Logs-5.162
Logd3.746
Logp4.252
F (20%)0.179
F (30%)0.893
Mdck-
Ppb98.23%
Vdss1.643
Fu2.08%
Cyp1a2-inh0.115
Cyp1a2-sub0.428
Cyp2c19-inh0.932
Cyp2c19-sub0.42
Cl2.683
T120.079
H-ht0.944
Dili0.803
Roa0.193
Fdamdd0.919
Skinsen0.026
Ec0.003
Ei0.007
Respiratory0.324
Bcf1.158
Igc503.471
Lc505.647
Lc50dm3.911
Nr-ar0.009
Nr-ar-lbd0.004
Nr-ahr0.157
Nr-aromatase0.023
Nr-er0.24
Nr-er-lbd0.013
Nr-ppar-gamma0.537
Sr-are0.481
Sr-atad50.002
Sr-hse0.023
Sr-mmp0.311
Sr-p530.008
Vol438.647
Dense1.003
Flex0.348
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable3
Skin sensitization1
Acute aquatic toxicity-
Toxicophores2
Qed0.556
Synth2.966
Fsp30.333
Mce-1873.312
Natural product-likeness-1.992
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted