General Information
ZINC ID/ Molecule Name ZINC000043202201
Molecular Weight (Da) 392
SMILES CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)C(C)(C)[C@@H]1c1ccccc1
Molecular Formula C25N3O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000043202201
Molar Refractivity 119.349
HBA 2
HBD 1
Rotatable Bonds 6
Heavy Atoms 29
LogP 5.863
Activity (Ki) in nM 7.9433
Polar Surface Area (PSA) 44.7
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000043202201
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 binding1.098
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.44
Ilogp4.55
Xlogp35.11
Wlogp5.19
Mlogp4.68
Silicos-it log p5.36
Consensus log p4.98
Esol log s-5.27
Esol solubility (mg/ml)0.00213
Esol solubility (mol/l)0.00000543
Esol classModerately
Ali log s-5.79
Ali solubility (mg/ml)0.000631
Ali solubility (mol/l)0.00000161
Ali classModerately
Silicos-it logsw-8
Silicos-it solubility (mg/ml)0.00000392
Silicos-it solubility (mol/l)0.00000001
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.06
Lipinski number of violations1
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility4.44
Pharmacokinetic Properties
Logs-4.943
Logd4.679
Logp5.803
F (20%)0.009
F (30%)0.004
Mdck-
Ppb96.20%
Vdss1.724
Fu2.43%
Cyp1a2-inh0.21
Cyp1a2-sub0.644
Cyp2c19-inh0.906
Cyp2c19-sub0.945
Cl1.684
T120.107
H-ht0.062
Dili0.976
Roa0.077
Fdamdd0.339
Skinsen0.273
Ec0.003
Ei0.009
Respiratory0.916
Bcf1.278
Igc504.375
Lc506.631
Lc50dm4.82
Nr-ar0
Nr-ar-lbd0.001
Nr-ahr0.51
Nr-aromatase0.272
Nr-er0.721
Nr-er-lbd0.395
Nr-ppar-gamma0.05
Sr-are0.455
Sr-atad50.002
Sr-hse0.604
Sr-mmp0.908
Sr-p530.055
Vol435.976
Dense0.897
Flex0.444
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity-
Toxicophores1
Qed0.639
Synth3.141
Fsp30.44
Mce-1865.333
Natural product-likeness-0.388
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted