General Information
ZINC ID/ Molecule Name ZINC000049709180
Molecular Weight (Da) 622
SMILES COc1cc(CNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-n3c(C)ccc3C)c2C)c(Br)c(OC)c1OC
Molecular Formula C27Br1Cl2N4O4
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000049709180
Molar Refractivity 151.517
HBA 5
HBD 1
Rotatable Bonds 8
Heavy Atoms 38
LogP 6.584
Activity (Ki) in nM 549.541
Polar Surface Area (PSA) 79.54
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000049709180
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		+
Biodegradation0
Glucocorticoid receptor binding+
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding0.83720284
Pharmacokinetic Properties
Number of aromatic heavy atoms22
Fraction csp30.26
Ilogp5.1
Xlogp36.75
Wlogp6.46
Mlogp4.25
Silicos-it log p6.28
Consensus log p5.77
Esol log s-7.79
Esol solubility (mg/ml)0.0000102
Esol solubility (mol/l)1.64E-08
Esol classPoorly sol
Ali log s-8.23
Ali solubility (mg/ml)0.0000037
Ali solubility (mol/l)5.94E-09
Ali classPoorly sol
Silicos-it logsw-10.05
Silicos-it solubility (mg/ml)5.57E-08
Silicos-it solubility (mol/l)8.95E-11
Silicos-it classInsoluble
Pgp substrate
Log kp (cm/s)-5.3
Lipinski number of violations2
Ghose number of violations3
Veber number of violations0
Egan number of violations1
Muegge number of violations2
Bioavailability score0.17
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.94
Pharmacokinetic Properties
Logs-6.108
Logd3.574
Logp5.531
F (20%)0.001
F (30%)0.009
Mdck1.09E-05
Ppb0.9529
Vdss0.349
Fu0.0228
Cyp1a2-inh0.092
Cyp1a2-sub0.943
Cyp2c19-inh0.947
Cyp2c19-sub0.941
Cl5.11
T120.273
H-ht0.188
Dili0.906
Roa0.327
Fdamdd0.859
Skinsen0.06
Ec0.003
Ei0.007
Respiratory0.172
Bcf3.066
Igc504.766
Lc506.505
Lc50dm6.84
Nr-ar0.305
Nr-ar-lbd0.042
Nr-ahr0.878
Nr-aromatase0.819
Nr-er0.152
Nr-er-lbd0.046
Nr-ppar-gamma0.297
Sr-are0.806
Sr-atad50.65
Sr-hse0.114
Sr-mmp0.588
Sr-p530.908
Vol541.175
Dense1.146
Flex0.391
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable1
Skin sensitization3
Acute aquatic toxicity1
Toxicophores2
Qed0.239
Synth2.911
Fsp30.259
Mce-1828
Natural product-likeness-1.144
Alarm nmr2
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected