General Information
ZINC ID/ Molecule Name ZINC000103262979
Molecular Weight (Da) 314
SMILES c1ccc(COc2nn(Cc3ccccc3)c3ccccc23)cc1
Molecular Formula C21N2O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000103262979
Molar Refractivity 97.198
HBA 2
HBD 0
Rotatable Bonds 5
Heavy Atoms 24
LogP 5.039
Activity (Ki) in nM 2570.4
Polar Surface Area (PSA) 27.05
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000103262979
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 binding1.067
Pharmacokinetic Properties
Number of aromatic heavy atoms21
Fraction csp30.1
Ilogp3.2
Xlogp34.96
Wlogp4.51
Mlogp4.45
Silicos-it log p4.3
Consensus log p4.28
Esol log s-5.23
Esol solubility (mg/ml)0.00185
Esol solubility (mol/l)0.00000587
Esol classModerately
Ali log s-5.27
Ali solubility (mg/ml)0.0017
Ali solubility (mol/l)0.00000542
Ali classModerately
Silicos-it logsw-7.65
Silicos-it solubility (mg/ml)0.00000702
Silicos-it solubility (mol/l)2.23E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.7
Lipinski number of violations1
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 accessibility2.82
Pharmacokinetic Properties
Logs-5.788
Logd4.416
Logp5
F (20%)0.965
F (30%)0.005
Mdck-
Ppb98.95%
Vdss0.945
Fu1.22%
Cyp1a2-inh0.941
Cyp1a2-sub0.179
Cyp2c19-inh0.959
Cyp2c19-sub0.059
Cl12.33
T120.06
H-ht0.027
Dili0.958
Roa0.006
Fdamdd0.026
Skinsen0.269
Ec0.003
Ei0.143
Respiratory0.043
Bcf2.648
Igc504.744
Lc505.79
Lc50dm5.078
Nr-ar0.113
Nr-ar-lbd0.038
Nr-ahr0.353
Nr-aromatase0.172
Nr-er0.646
Nr-er-lbd0.474
Nr-ppar-gamma0.01
Sr-are0.354
Sr-atad50.029
Sr-hse0.071
Sr-mmp0.479
Sr-p530.036
Vol341.965
Dense0.919
Flex0.227
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity-
Toxicophores1
Qed0.535
Synth1.804
Fsp30.095
Mce-1818
Natural product-likeness-1.003
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted