General Information
ZINC ID/ Molecule Name ZINC000040380483
Molecular Weight (Da) 434
SMILES CCCN(CCC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1
Molecular Formula C27N3O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040380483
Molar Refractivity 128.231
HBA 3
HBD 0
Rotatable Bonds 11
Heavy Atoms 32
LogP 5.778
Activity (Ki) in nM 1.995
Polar Surface Area (PSA) 47.36
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040380483
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 binding0.839
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.48
Ilogp4.34
Xlogp35.66
Wlogp5.64
Mlogp4.04
Silicos-it log p5.8
Consensus log p5.1
Esol log s-5.65
Esol solubility (mg/ml)0.000973
Esol solubility (mol/l)0.00000224
Esol classModerately
Ali log s-6.42
Ali solubility (mg/ml)0.000165
Ali solubility (mol/l)0.00000038
Ali classPoorly sol
Silicos-it logsw-8.11
Silicos-it solubility (mg/ml)0.00000333
Silicos-it solubility (mol/l)7.69E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.93
Lipinski number of violations0
Ghose number of violations2
Veber number of violations1
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.25
Pharmacokinetic Properties
Logs-5.906
Logd4.319
Logp5.385
F (20%)0.033
F (30%)0.515
Mdck1.54E-05
Ppb0.9669
Vdss0.96
Fu0.0111
Cyp1a2-inh0.126
Cyp1a2-sub0.879
Cyp2c19-inh0.839
Cyp2c19-sub0.095
Cl5.142
T120.235
H-ht0.791
Dili0.465
Roa0.796
Fdamdd0.877
Skinsen0.051
Ec0.003
Ei0.011
Respiratory0.798
Bcf2.602
Igc504.913
Lc505.681
Lc50dm5.619
Nr-ar0.007
Nr-ar-lbd0.009
Nr-ahr0.123
Nr-aromatase0.842
Nr-er0.352
Nr-er-lbd0.062
Nr-ppar-gamma0.017
Sr-are0.706
Sr-atad50.007
Sr-hse0.601
Sr-mmp0.472
Sr-p530.641
Vol470.801
Dense0.92
Flex0.6
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity0
Toxicophores2
Qed0.39
Synth2.347
Fsp30.481
Mce-1847.3
Natural product-likeness-1.692
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted