General Information
ZINC ID/ Molecule Name ZINC000045255725
Molecular Weight (Da) 354
SMILES O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCCC1
Molecular Formula C22N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045255725
Molar Refractivity 103.222
HBA 2
HBD 0
Rotatable Bonds 5
Heavy Atoms 26
LogP 4.251
Activity (Ki) in nM 363.078
Polar Surface Area (PSA) 34.47
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045255725
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 binding0.99369692
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.59
Ilogp3.75
Xlogp33.91
Wlogp3.75
Mlogp2.45
Silicos-it log p3.93
Consensus log p3.56
Esol log s-4.43
Esol solubility (mg/ml)0.0133
Esol solubility (mol/l)0.0000374
Esol classModerately
Ali log s-4.33
Ali solubility (mg/ml)0.0165
Ali solubility (mol/l)0.0000465
Ali classModerately
Silicos-it logsw-5.08
Silicos-it solubility (mg/ml)0.00298
Silicos-it solubility (mol/l)0.00000841
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.69
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility2.93
Pharmacokinetic Properties
Logs-5
Logd3.878
Logp4.622
F (20%)0.021
F (30%)0.042
Mdck-
Ppb91.82%
Vdss2.491
Fu3.94%
Cyp1a2-inh0.332
Cyp1a2-sub0.873
Cyp2c19-inh0.786
Cyp2c19-sub0.497
Cl6.059
T120.027
H-ht0.449
Dili0.526
Roa0.631
Fdamdd0.068
Skinsen0.746
Ec0.003
Ei0.016
Respiratory0.4
Bcf1.018
Igc504.297
Lc504.545
Lc50dm4.061
Nr-ar0.028
Nr-ar-lbd0.004
Nr-ahr0.511
Nr-aromatase0.761
Nr-er0.226
Nr-er-lbd0.014
Nr-ppar-gamma0.003
Sr-are0.679
Sr-atad50.015
Sr-hse0.754
Sr-mmp0.051
Sr-p530.058
Vol381.234
Dense0.929
Flex0.208
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores3
Qed0.598
Synth2.218
Fsp30.591
Mce-1849.943
Natural product-likeness-1.328
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted