General Information
ZINC ID/ Molecule Name ZINC000045302794
Molecular Weight (Da) 398
SMILES Cc1c(CN2CCOCC2)cc(NC(=O)[C@@H]2CCCC[C@@H]2C)cc1C(F)(F)F
Molecular Formula C21F3N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045302794
Molar Refractivity 103.523
HBA 2
HBD 1
Rotatable Bonds 5
Heavy Atoms 28
LogP 4.518
Activity (Ki) in nM 16.982
Polar Surface Area (PSA) 41.57
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045302794
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		-
Biodegradation0
Glucocorticoid receptor binding+
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding0.78840899
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.67
Ilogp3.91
Xlogp34.33
Wlogp5.04
Mlogp3.4
Silicos-it log p4.7
Consensus log p4.28
Esol log s-4.8
Esol solubility (mg/ml)0.0063
Esol solubility (mol/l)0.0000158
Esol classModerately
Ali log s-4.92
Ali solubility (mg/ml)0.00482
Ali solubility (mol/l)0.0000121
Ali classModerately
Silicos-it logsw-5.78
Silicos-it solubility (mg/ml)0.000664
Silicos-it solubility (mol/l)0.00000167
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.66
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 accessibility3.68
Pharmacokinetic Properties
Logs-4.884
Logd4.181
Logp4.896
F (20%)0.683
F (30%)0.009
Mdck1.29E-05
Ppb0.9602
Vdss1.2
Fu0.0321
Cyp1a2-inh0.26
Cyp1a2-sub0.702
Cyp2c19-inh0.76
Cyp2c19-sub0.861
Cl11.371
T120.045
H-ht0.491
Dili0.793
Roa0.249
Fdamdd0.746
Skinsen0.659
Ec0.006
Ei0.014
Respiratory0.938
Bcf1.459
Igc503.267
Lc504.868
Lc50dm6.007
Nr-ar0.231
Nr-ar-lbd0.009
Nr-ahr0.841
Nr-aromatase0.815
Nr-er0.362
Nr-er-lbd0.18
Nr-ppar-gamma0.014
Sr-are0.53
Sr-atad50.005
Sr-hse0.06
Sr-mmp0.395
Sr-p530.461
Vol393.334
Dense1.012
Flex0.316
Nstereo2
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable2
Skin sensitization4
Acute aquatic toxicity2
Toxicophores1
Qed0.805
Synth3.216
Fsp30.667
Mce-1871.429
Natural product-likeness-1.297
Alarm nmr0
Bms0
Chelating0
Pfizer2
GskRejected
GoldentriangleAccepted