General Information
ZINC ID/ Molecule Name ZINC000098085523
Molecular Weight (Da) 369
SMILES CCCCCCCn1nc(C(=O)NN2CCCCC2)cc1-c1ccccc1
Molecular Formula C22N4O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000098085523
Molar Refractivity 111.4
HBA 3
HBD 1
Rotatable Bonds 9
Heavy Atoms 27
LogP 5.323
Activity (Ki) in nM 323.594
Polar Surface Area (PSA) 50.16
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000098085523
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 binding1.16285729
Pharmacokinetic Properties
Number of aromatic heavy atoms11
Fraction csp30.55
Ilogp4.01
Xlogp35.39
Wlogp4.27
Mlogp3.61
Silicos-it log p3.91
Consensus log p4.24
Esol log s-5.16
Esol solubility (mg/ml)0.00254
Esol solubility (mol/l)0.00000689
Esol classModerately
Ali log s-6.2
Ali solubility (mg/ml)0.000234
Ali solubility (mol/l)0.00000063
Ali classPoorly sol
Silicos-it logsw-6.42
Silicos-it solubility (mg/ml)0.000142
Silicos-it solubility (mol/l)0.00000038
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.72
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.45
Pharmacokinetic Properties
Logs-5.34
Logd4.606
Logp4.921
F (20%)0.486
F (30%)0.017
Mdck-
Ppb96.19%
Vdss0.725
Fu2.87%
Cyp1a2-inh0.135
Cyp1a2-sub0.772
Cyp2c19-inh0.632
Cyp2c19-sub0.716
Cl9.14
T120.026
H-ht0.399
Dili0.778
Roa0.835
Fdamdd0.202
Skinsen0.243
Ec0.003
Ei0.019
Respiratory0.94
Bcf0.968
Igc504.88
Lc505.65
Lc50dm5.106
Nr-ar0.017
Nr-ar-lbd0.003
Nr-ahr0.472
Nr-aromatase0.889
Nr-er0.658
Nr-er-lbd0.011
Nr-ppar-gamma0.233
Sr-are0.689
Sr-atad50.028
Sr-hse0.295
Sr-mmp0.82
Sr-p530.19
Vol400.357
Dense0.92
Flex0.556
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.655
Synth2.35
Fsp30.545
Mce-1834.412
Natural product-likeness-1.246
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted