General Information
ZINC ID/ Molecule Name ZINC000049047641
Molecular Weight (Da) 404
SMILES CCCCOc1c(OCCF)ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12
Molecular Formula C22F1N2O4
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000049047641
Molar Refractivity 109.267
HBA 4
HBD 2
Rotatable Bonds 9
Heavy Atoms 29
LogP 4.476
Activity (Ki) in nM 35.481
Polar Surface Area (PSA) 80.42
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000049047641
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 binding0.76046645
Pharmacokinetic Properties
Number of aromatic heavy atoms10
Fraction csp30.55
Ilogp3.32
Xlogp34.17
Wlogp4.54
Mlogp2.81
Silicos-it log p5.28
Consensus log p4.02
Esol log s-4.57
Esol solubility (mg/ml)1.09E-02
Esol solubility (mol/l)2.69E-05
Esol classModerately
Ali log s-5.57
Ali solubility (mg/ml)1.10E-03
Ali solubility (mol/l)2.71E-06
Ali classModerately
Silicos-it logsw-7.13
Silicos-it solubility (mg/ml)2.97E-05
Silicos-it solubility (mol/l)7.35E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.81
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.19
Pharmacokinetic Properties
Logs-5.836
Logd3.784
Logp4.315
F (20%)0.006
F (30%)0.016
Mdck3.49E-05
Ppb0.9854
Vdss0.625
Fu0.0175
Cyp1a2-inh0.61
Cyp1a2-sub0.228
Cyp2c19-inh0.695
Cyp2c19-sub0.089
Cl5.406
T120.168
H-ht0.757
Dili0.853
Roa0.909
Fdamdd0.875
Skinsen0.126
Ec0.003
Ei0.01
Respiratory0.971
Bcf0.727
Igc503.947
Lc505.11
Lc50dm5.577
Nr-ar0.033
Nr-ar-lbd0.004
Nr-ahr0.876
Nr-aromatase0.839
Nr-er0.273
Nr-er-lbd0.004
Nr-ppar-gamma0.823
Sr-are0.681
Sr-atad50.397
Sr-hse0.801
Sr-mmp0.694
Sr-p530.897
Vol410.802
Dense0.984
Flex19
Nstereo0.526
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity1
Toxicophores2
Qed1
Synth0.616
Fsp32.514
Mce-180.545
Natural product-likeness40
Alarm nmr-0.762
Bms2
Chelating0
Pfizer1
GskAccepted
GoldentriangleRejected