General Information
ZINC ID/ Molecule Name ZINC000299833662
Molecular Weight (Da) 390
SMILES CCCCCc1cc(O)cc(OCCCCCCCCCCCNC2CC2)c1
Molecular Formula C25N1O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000299833662
Molar Refractivity 119.312
HBA 2
HBD 1
Rotatable Bonds 18
Heavy Atoms 28
LogP 7.786
Activity (Ki) in nM 2089.3
Polar Surface Area (PSA) 41.49
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000299833662
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 binding1.047
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.76
Ilogp5.45
Xlogp38.22
Wlogp6.7
Mlogp4.46
Silicos-it log p7.5
Consensus log p6.47
Esol log s-6.4
Esol solubility (mg/ml)0.000153
Esol solubility (mol/l)0.00000039
Esol classPoorly sol
Ali log s-8.95
Ali solubility (mg/ml)0.00000043
Ali solubility (mol/l)1.12E-09
Ali classPoorly sol
Silicos-it logsw-8.6
Silicos-it solubility (mg/ml)0.00000097
Silicos-it solubility (mol/l)2.49E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-2.84
Lipinski number of violations1
Ghose number of violations2
Veber number of violations1
Egan number of violations1
Muegge number of violations2
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.41
Pharmacokinetic Properties
Logs-4.103
Logd4.531
Logp7.663
F (20%)0.898
F (30%)0.999
Mdck-
Ppb96.45%
Vdss1.941
Fu1.87%
Cyp1a2-inh0.236
Cyp1a2-sub0.371
Cyp2c19-inh0.578
Cyp2c19-sub0.376
Cl6.774
T120.097
H-ht0.312
Dili0.048
Roa0.124
Fdamdd0.507
Skinsen0.964
Ec0.017
Ei0.073
Respiratory0.948
Bcf1.555
Igc505.597
Lc505.42
Lc50dm5.46
Nr-ar0.04
Nr-ar-lbd0.003
Nr-ahr0.229
Nr-aromatase0.507
Nr-er0.603
Nr-er-lbd0.007
Nr-ppar-gamma0.035
Sr-are0.529
Sr-atad50.016
Sr-hse0.789
Sr-mmp0.96
Sr-p530.171
Vol444.511
Dense0.876
Flex2
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity-
Toxicophores2
Qed0.272
Synth2.236
Fsp30.76
Mce-1821.364
Natural product-likeness0.211
Alarm nmr1
Bms1
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted