General Information
ZINC ID/ Molecule Name ZINC000009510931
Molecular Weight (Da) 459
SMILES CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)Nc1ccc(Br)cc1
Molecular Formula C24Br1N2O2
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000009510931
Molar Refractivity 122.258
HBA 2
HBD 1
Rotatable Bonds 11
Heavy Atoms 29
LogP 6.347
Activity (Ki) in nM 25.119
Polar Surface Area (PSA) 49.41
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000009510931
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 binding1.08367753
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.42
Ilogp4.23
Xlogp37.36
Wlogp6.33
Mlogp5.03
Silicos-it log p6.03
Consensus log p5.8
Esol log s-6.77
Esol solubility (mg/ml)7.74E-05
Esol solubility (mol/l)1.68E-07
Esol classPoorly sol
Ali log s-8.23
Ali solubility (mg/ml)2.73E-06
Ali solubility (mol/l)5.94E-09
Ali classPoorly sol
Silicos-it logsw-8.93
Silicos-it solubility (mg/ml)5.40E-07
Silicos-it solubility (mol/l)1.17E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.88
Lipinski number of violations1
Ghose number of violations1
Veber number of violations1
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility2.76
Pharmacokinetic Properties
Logs-6.884
Logd4.368
Logp6.514
F (20%)0.003
F (30%)0.285
Mdck1.39E-05
Ppb0.9825
Vdss0.771
Fu0.0158
Cyp1a2-inh0.272
Cyp1a2-sub0.407
Cyp2c19-inh0.84
Cyp2c19-sub0.121
Cl2.264
T120.061
H-ht0.166
Dili0.858
Roa0.519
Fdamdd0.041
Skinsen0.646
Ec0.004
Ei0.29
Respiratory0.047
Bcf1.433
Igc505.095
Lc505.544
Lc50dm5.491
Nr-ar0.62
Nr-ar-lbd0.008
Nr-ahr0.602
Nr-aromatase0.73
Nr-er0.295
Nr-er-lbd0.006
Nr-ppar-gamma0.151
Sr-are0.438
Sr-atad50.013
Sr-hse0.176
Sr-mmp0.882
Sr-p530.147
Vol444.313
Dense1.031
Flex14
Nstereo0.929
Nongenotoxic carcinogenicity0
Ld50 oral1
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity4
Toxicophores1
Qed1
Synth0.389
Fsp32.008
Mce-180.417
Natural product-likeness13
Alarm nmr-1.21
Bms1
Chelating0
Pfizer4
GskRejected
GoldentriangleRejected