General Information
ZINC ID/ Molecule Name ZINC000040422240
Molecular Weight (Da) 438
SMILES CCOc1ccc([C@@H](O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
Molecular Formula C26N3O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040422240
Molar Refractivity 126.76
HBA 4
HBD 1
Rotatable Bonds 10
Heavy Atoms 32
LogP 4.838
Activity (Ki) in nM 57.544
Polar Surface Area (PSA) 67.59
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040422240
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 binding0.9910472
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.46
Ilogp4.26
Xlogp34.44
Wlogp4.72
Mlogp3.02
Silicos-it log p4.81
Consensus log p4.25
Esol log s-4.97
Esol solubility (mg/ml)4.68E-03
Esol solubility (mol/l)1.07E-05
Esol classModerately
Ali log s-5.58
Ali solubility (mg/ml)1.16E-03
Ali solubility (mol/l)2.64E-06
Ali classModerately
Silicos-it logsw-7
Silicos-it solubility (mg/ml)4.40E-05
Silicos-it solubility (mol/l)1.00E-07
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.82
Lipinski number of violations0
Ghose number of violations0
Veber number of violations1
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.8
Pharmacokinetic Properties
Logs-4.645
Logd3.67
Logp4.268
F (20%)0.005
F (30%)0.842
Mdck1.16E-05
Ppb0.9236
Vdss1.089
Fu0.0473
Cyp1a2-inh0.137
Cyp1a2-sub0.494
Cyp2c19-inh0.886
Cyp2c19-sub0.238
Cl4.204
T120.21
H-ht0.178
Dili0.777
Roa0.019
Fdamdd0.877
Skinsen0.032
Ec0.003
Ei0.011
Respiratory0.696
Bcf1.999
Igc504.563
Lc505.731
Lc50dm5.686
Nr-ar0.156
Nr-ar-lbd0.005
Nr-ahr0.635
Nr-aromatase0.757
Nr-er0.433
Nr-er-lbd0.314
Nr-ppar-gamma0.008
Sr-are0.198
Sr-atad50.008
Sr-hse0.033
Sr-mmp0.544
Sr-p530.578
Vol470.852
Dense0.929
Flex17
Nstereo0.647
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity1
Toxicophores0
Qed2
Synth0.482
Fsp32.825
Mce-180.462
Natural product-likeness40
Alarm nmr-1.38
Bms1
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected