General Information
ZINC ID/ Molecule Name ZINC000035878356
Molecular Weight (Da) 383
SMILES C[C@@]1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC(F)(F)C1(F)F
Molecular Formula C20F4N1O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000035878356
Molar Refractivity 90.517
HBA 2
HBD 0
Rotatable Bonds 4
Heavy Atoms 27
LogP 3.569
Activity (Ki) in nM 1445.44
Polar Surface Area (PSA) 31.23
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000035878356
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 binding1.0205506
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.55
Ilogp3.03
Xlogp34.02
Wlogp6.61
Mlogp3.3
Silicos-it log p5.23
Consensus log p4.44
Esol log s-4.73
Esol solubility (mg/ml)0.0071
Esol solubility (mol/l)0.0000185
Esol classModerately
Ali log s-4.38
Ali solubility (mg/ml)0.016
Ali solubility (mol/l)0.0000418
Ali classModerately
Silicos-it logsw-6.22
Silicos-it solubility (mg/ml)0.000229
Silicos-it solubility (mol/l)0.00000059
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.78
Lipinski number of violations0
Ghose number of violations1
Veber number of violations0
Egan number of violations1
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts1
Leadlikeness number of violations2
Synthetic accessibility3.27
Pharmacokinetic Properties
Logs-5.308
Logd3.741
Logp4.503
F (20%)0.005
F (30%)0.008
Mdck-
Ppb93.07%
Vdss1.856
Fu5.56%
Cyp1a2-inh0.299
Cyp1a2-sub0.689
Cyp2c19-inh0.893
Cyp2c19-sub0.531
Cl6.952
T120.029
H-ht0.724
Dili0.277
Roa0.423
Fdamdd0.913
Skinsen0.133
Ec0.004
Ei0.054
Respiratory0.918
Bcf2.668
Igc504.122
Lc505.019
Lc50dm6.468
Nr-ar0.006
Nr-ar-lbd0.008
Nr-ahr0.373
Nr-aromatase0.92
Nr-er0.536
Nr-er-lbd0.179
Nr-ppar-gamma0.01
Sr-are0.553
Sr-atad50.021
Sr-hse0.057
Sr-mmp0.35
Sr-p530.516
Vol359.915
Dense1.065
Flex0.19
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores4
Qed0.554
Synth3.556
Fsp30.55
Mce-1896.677
Natural product-likeness-0.504
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted