General Information
ZINC ID/ Molecule Name ZINC000035942333
Molecular Weight (Da) 360
SMILES O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2cnccc12
Molecular Formula C21N4O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000035942333
Molar Refractivity 101.097
HBA 4
HBD 2
Rotatable Bonds 5
Heavy Atoms 27
LogP 2.135
Activity (Ki) in nM 218.776
Polar Surface Area (PSA) 83.98
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000035942333
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 binding0.9305796
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.24
Ilogp2.47
Xlogp33.32
Wlogp3.22
Mlogp1.59
Silicos-it log p3.23
Consensus log p2.77
Esol log s-4.14
Esol solubility (mg/ml)0.026
Esol solubility (mol/l)0.000072
Esol classModerately
Ali log s-4.76
Ali solubility (mg/ml)0.00626
Ali solubility (mol/l)0.0000174
Ali classModerately
Silicos-it logsw-7.08
Silicos-it solubility (mg/ml)0.0000298
Silicos-it solubility (mol/l)8.28E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.14
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 accessibility2.71
Pharmacokinetic Properties
Logs-5.369
Logd2.801
Logp3.196
F (20%)0.405
F (30%)0.737
Mdck-
Ppb90.29%
Vdss1.644
Fu5.41%
Cyp1a2-inh0.818
Cyp1a2-sub0.166
Cyp2c19-inh0.805
Cyp2c19-sub0.091
Cl2.61
T120.262
H-ht0.938
Dili0.963
Roa0.607
Fdamdd0.316
Skinsen0.41
Ec0.003
Ei0.037
Respiratory0.941
Bcf0.881
Igc503.631
Lc504.423
Lc50dm4.775
Nr-ar0.008
Nr-ar-lbd0.002
Nr-ahr0.954
Nr-aromatase0.939
Nr-er0.122
Nr-er-lbd0.004
Nr-ppar-gamma0.703
Sr-are0.752
Sr-atad50.48
Sr-hse0.791
Sr-mmp0.596
Sr-p530.812
Vol372.749
Dense0.966
Flex0.304
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization4
Acute aquatic toxicity-
Toxicophores0
Qed0.73
Synth2.221
Fsp30.238
Mce-1846.154
Natural product-likeness-1.217
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskAccepted
GoldentriangleAccepted