General Information
ZINC ID/ Molecule Name ZINC000040872923
Molecular Weight (Da) 505
SMILES O=C(NC1CCCCCC1)N1CCN([C@@H](c2ccc(Br)cc2)c2ccccc2Cl)CC1
Molecular Formula C25Br1Cl1N3O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040872923
Molar Refractivity 131.218
HBA 1
HBD 1
Rotatable Bonds 5
Heavy Atoms 31
LogP 7.175
Activity (Ki) in nM 48.9779
Polar Surface Area (PSA) 35.58
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040872923
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 binding1.094
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.48
Ilogp4.77
Xlogp36.22
Wlogp5.16
Mlogp4.99
Silicos-it log p4.93
Consensus log p5.21
Esol log s-6.78
Esol solubility (mg/ml)0.0000839
Esol solubility (mol/l)0.00000016
Esol classPoorly sol
Ali log s-6.75
Ali solubility (mg/ml)0.0000892
Ali solubility (mol/l)0.00000017
Ali classPoorly sol
Silicos-it logsw-7.74
Silicos-it solubility (mg/ml)0.0000091
Silicos-it solubility (mol/l)0.00000001
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.96
Lipinski number of violations2
Ghose number of violations2
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.17
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.72
Pharmacokinetic Properties
Logs-6.181
Logd4.521
Logp5.981
F (20%)0.003
F (30%)0.008
Mdck-
Ppb97.20%
Vdss1.389
Fu0.70%
Cyp1a2-inh0.183
Cyp1a2-sub0.896
Cyp2c19-inh0.865
Cyp2c19-sub0.888
Cl3.091
T120.012
H-ht0.919
Dili0.672
Roa0.203
Fdamdd0.893
Skinsen0.095
Ec0.003
Ei0.008
Respiratory0.738
Bcf0.983
Igc504.966
Lc506.497
Lc50dm4.302
Nr-ar0.101
Nr-ar-lbd0.003
Nr-ahr0.089
Nr-aromatase0.422
Nr-er0.318
Nr-er-lbd0.013
Nr-ppar-gamma0.006
Sr-are0.527
Sr-atad50.004
Sr-hse0.214
Sr-mmp0.733
Sr-p530.535
Vol464.55
Dense1.083
Flex0.231
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.5
Synth2.659
Fsp30.48
Mce-1875.486
Natural product-likeness-1.417
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected