General Information
ZINC ID/ Molecule Name ZINC000068246962
Molecular Weight (Da) 525
SMILES CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1
Molecular Formula C27N4O3S2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000068246962
Molar Refractivity 141.303
HBA 5
HBD 0
Rotatable Bonds 9
Heavy Atoms 36
LogP 5.798
Activity (Ki) in nM 0.562
Polar Surface Area (PSA) 113.94
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000068246962
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 binding0.948
Pharmacokinetic Properties
Number of aromatic heavy atoms20
Fraction csp30.41
Ilogp4.14
Xlogp35.72
Wlogp6.97
Mlogp2.85
Silicos-it log p4.91
Consensus log p4.92
Esol log s-6.51
Esol solubility (mg/ml)0.000161
Esol solubility (mol/l)0.0000003
Esol classPoorly sol
Ali log s-7.88
Ali solubility (mg/ml)0.00000692
Ali solubility (mol/l)1.32E-08
Ali classPoorly sol
Silicos-it logsw-8.24
Silicos-it solubility (mg/ml)0.00000304
Silicos-it solubility (mol/l)5.79E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.44
Lipinski number of violations1
Ghose number of violations3
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility4
Pharmacokinetic Properties
Logs-6.064
Logd4.412
Logp5.804
F (20%)0.018
F (30%)0.828
Mdck1.69E-05
Ppb0.9933
Vdss0.885
Fu0.0079
Cyp1a2-inh0.208
Cyp1a2-sub0.443
Cyp2c19-inh0.908
Cyp2c19-sub0.596
Cl4.481
T120.216
H-ht0.894
Dili0.983
Roa0.256
Fdamdd0.93
Skinsen0.041
Ec0.003
Ei0.01
Respiratory0.92
Bcf1.608
Igc504.921
Lc506.157
Lc50dm4.697
Nr-ar0.001
Nr-ar-lbd0.01
Nr-ahr0.206
Nr-aromatase0.401
Nr-er0.594
Nr-er-lbd0.058
Nr-ppar-gamma0.964
Sr-are0.891
Sr-atad50.009
Sr-hse0.412
Sr-mmp0.929
Sr-p530.752
Vol516.413
Dense1.015
Flex0.31
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable2
Skin sensitization1
Acute aquatic toxicity0
Toxicophores3
Qed0.273
Synth2.777
Fsp30.407
Mce-1864.842
Natural product-likeness-1.946
Alarm nmr4
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected