General Information
ZINC ID/ Molecule Name ZINC000028822131
Molecular Weight (Da) 321
SMILES CCCCCCC(C)(C)c1ccc(-c2cccc(C#N)c2)c(O)c1
Molecular Formula C22N1O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028822131
Molar Refractivity 100.297
HBA 2
HBD 1
Rotatable Bonds 7
Heavy Atoms 24
LogP 6.641
Activity (Ki) in nM 44.668
Polar Surface Area (PSA) 44.02
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028822131
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 binding1.033
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.41
Ilogp3.91
Xlogp37.29
Wlogp6.18
Mlogp4.49
Silicos-it log p6.26
Consensus log p5.63
Esol log s-6.33
Esol solubility (mg/ml)0.000149
Esol solubility (mol/l)0.00000046
Esol classPoorly sol
Ali log s-8.04
Ali solubility (mg/ml)0.00000293
Ali solubility (mol/l)9.11E-09
Ali classPoorly sol
Silicos-it logsw-7.64
Silicos-it solubility (mg/ml)0.0000074
Silicos-it solubility (mol/l)0.00000002
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.08
Lipinski number of violations1
Ghose number of violations1
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations1
Synthetic accessibility2.92
Pharmacokinetic Properties
Logs-5.817
Logd4.866
Logp7.163
F (20%)0.9
F (30%)0.972
Mdck1.08E-05
Ppb1.0006
Vdss1.374
Fu0.0034
Cyp1a2-inh0.848
Cyp1a2-sub0.539
Cyp2c19-inh0.806
Cyp2c19-sub0.065
Cl5.331
T120.068
H-ht0.531
Dili0.216
Roa0.221
Fdamdd0.735
Skinsen0.802
Ec0.089
Ei0.964
Respiratory0.619
Bcf2.791
Igc505.392
Lc506.088
Lc50dm6.289
Nr-ar0.097
Nr-ar-lbd0.009
Nr-ahr0.038
Nr-aromatase0.797
Nr-er0.71
Nr-er-lbd0.869
Nr-ppar-gamma0.932
Sr-are0.761
Sr-atad50.017
Sr-hse0.3
Sr-mmp0.974
Sr-p530.455
Vol370.651
Dense0.867
Flex0.538
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.619
Synth2.283
Fsp30.409
Mce-1814
Natural product-likeness-0.225
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted