General Information
ZINC ID/ Molecule Name ZINC000066252420
Molecular Weight (Da) 387
SMILES FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(CN4CCOCC4)c3)n2)c1
Molecular Formula C21F3N3O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000066252420
Molar Refractivity 102.457
HBA 2
HBD 1
Rotatable Bonds 5
Heavy Atoms 28
LogP 3.822
Activity (Ki) in nM 1000
Polar Surface Area (PSA) 41.15
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000066252420
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 binding0.94327032
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.29
Ilogp3.18
Xlogp33.73
Wlogp5.21
Mlogp3.03
Silicos-it log p5.34
Consensus log p4.1
Esol log s-4.71
Esol solubility (mg/ml)0.00754
Esol solubility (mol/l)0.0000195
Esol classModerately
Ali log s-4.29
Ali solubility (mg/ml)0.0201
Ali solubility (mol/l)0.0000518
Ali classModerately
Silicos-it logsw-7.68
Silicos-it solubility (mg/ml)0.00000811
Silicos-it solubility (mol/l)2.09E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.01
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 violations2
Synthetic accessibility3.09
Pharmacokinetic Properties
Logs-5.214
Logd4.15
Logp4.252
F (20%)0.01
F (30%)0.009
Mdck-
Ppb96.86%
Vdss2.066
Fu4.04%
Cyp1a2-inh0.905
Cyp1a2-sub0.454
Cyp2c19-inh0.881
Cyp2c19-sub0.07
Cl10.403
T120.109
H-ht0.64
Dili0.205
Roa0.593
Fdamdd0.932
Skinsen0.091
Ec0.003
Ei0.011
Respiratory0.781
Bcf2.066
Igc504.182
Lc505.493
Lc50dm6.416
Nr-ar0.008
Nr-ar-lbd0.01
Nr-ahr0.566
Nr-aromatase0.944
Nr-er0.619
Nr-er-lbd0.031
Nr-ppar-gamma0.009
Sr-are0.758
Sr-atad50.039
Sr-hse0.2
Sr-mmp0.306
Sr-p530.443
Vol376.438
Dense1.028
Flex0.217
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.712
Synth2.499
Fsp30.286
Mce-1850.519
Natural product-likeness-1.556
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted