General Information
ZINC ID/ Molecule Name ZINC000045338494
Molecular Weight (Da) 457
SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(OC)cc3)c(Cl)nc12
Molecular Formula C25Cl1N2O4
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045338494
Molar Refractivity 126.554
HBA 5
HBD 1
Rotatable Bonds 11
Heavy Atoms 32
LogP 5.741
Activity (Ki) in nM 1318.257
Polar Surface Area (PSA) 69.68
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045338494
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 binding0.89623308
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.36
Ilogp4.54
Xlogp36.09
Wlogp5.45
Mlogp3.12
Silicos-it log p6.27
Consensus log p5.09
Esol log s-6.09
Esol solubility (mg/ml)3.73E-04
Esol solubility (mol/l)8.17E-07
Esol classPoorly sol
Ali log s-7.33
Ali solubility (mg/ml)2.12E-05
Ali solubility (mol/l)4.63E-08
Ali classPoorly sol
Silicos-it logsw-9.51
Silicos-it solubility (mg/ml)1.40E-07
Silicos-it solubility (mol/l)3.06E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.76
Lipinski number of violations0
Ghose number of violations0
Veber number of violations1
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts1
Leadlikeness number of violations3
Synthetic accessibility3.29
Pharmacokinetic Properties
Logs-5.435
Logd4.181
Logp5.034
F (20%)0.003
F (30%)0.008
Mdck1.36E-05
Ppb0.9963
Vdss0.629
Fu0.0088
Cyp1a2-inh0.495
Cyp1a2-sub0.914
Cyp2c19-inh0.934
Cyp2c19-sub0.405
Cl5.767
T120.152
H-ht0.416
Dili0.821
Roa0.087
Fdamdd0.803
Skinsen0.406
Ec0.003
Ei0.011
Respiratory0.613
Bcf1.827
Igc505.07
Lc506.613
Lc50dm6.639
Nr-ar0.019
Nr-ar-lbd0.024
Nr-ahr0.836
Nr-aromatase0.778
Nr-er0.521
Nr-er-lbd0.048
Nr-ppar-gamma0.952
Sr-are0.899
Sr-atad50.841
Sr-hse0.619
Sr-mmp0.725
Sr-p530.849
Vol463.924
Dense0.983
Flex18
Nstereo0.667
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization2
Acute aquatic toxicity2
Toxicophores1
Qed1
Synth0.307
Fsp32.28
Mce-180.36
Natural product-likeness18
Alarm nmr-0.662
Bms3
Chelating1
Pfizer2
GskRejected
GoldentriangleRejected