General Information
ZINC ID/ Molecule Name ZINC000072118265
Molecular Weight (Da) 344
SMILES COCCn1cc(C(=O)Nc2ccc3ccccc3c2)c2ccccc21
Molecular Formula C22N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000072118265
Molar Refractivity 100.671
HBA 2
HBD 1
Rotatable Bonds 5
Heavy Atoms 26
LogP 3.664
Activity (Ki) in nM 316.228
Polar Surface Area (PSA) 43.26
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000072118265
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 binding1.03775298
Pharmacokinetic Properties
Number of aromatic heavy atoms19
Fraction csp30.14
Ilogp3.37
Xlogp33.87
Wlogp4.5
Mlogp2.97
Silicos-it log p3.96
Consensus log p3.74
Esol log s-4.56
Esol solubility (mg/ml)9.53E-03
Esol solubility (mol/l)2.77E-05
Esol classModerately
Ali log s-4.48
Ali solubility (mg/ml)1.15E-02
Ali solubility (mol/l)3.35E-05
Ali classModerately
Silicos-it logsw-7.55
Silicos-it solubility (mg/ml)9.66E-06
Silicos-it solubility (mol/l)2.81E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.65
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 violations1
Synthetic accessibility2.4
Pharmacokinetic Properties
Logs-6.665
Logd3.769
Logp4.568
F (20%)0.935
F (30%)0.993
Mdck1.90E-05
Ppb0.976
Vdss1.456
Fu0.015
Cyp1a2-inh0.688
Cyp1a2-sub0.716
Cyp2c19-inh0.749
Cyp2c19-sub0.068
Cl4.61
T120.088
H-ht0.776
Dili0.958
Roa0.308
Fdamdd0.679
Skinsen0.845
Ec0.003
Ei0.38
Respiratory0.11
Bcf1.533
Igc504.403
Lc505.291
Lc50dm5.872
Nr-ar0.044
Nr-ar-lbd0.01
Nr-ahr0.924
Nr-aromatase0.923
Nr-er0.563
Nr-er-lbd0.328
Nr-ppar-gamma0.014
Sr-are0.9
Sr-atad50.285
Sr-hse0.102
Sr-mmp0.898
Sr-p530.813
Vol368.052
Dense0.935
Flex22
Nstereo0.273
Nongenotoxic carcinogenicity0
Ld50 oral1
Genotoxic carcinogenicity
mutagenicity		0
Surechembl5
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity4
Toxicophores0
Qed2
Synth0.57
Fsp31.921
Mce-180.136
Natural product-likeness20
Alarm nmr-1.56
Bms1
Chelating0
Pfizer4
GskRejected
GoldentriangleRejected