General Information
ZINC ID/ Molecule Name ZINC000068245136
Molecular Weight (Da) 417
SMILES CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)no1
Molecular Formula C18Cl1F3N4O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000068245136
Molar Refractivity 97.053
HBA 4
HBD 1
Rotatable Bonds 5
Heavy Atoms 28
LogP 4.865
Activity (Ki) in nM 7.0795
Polar Surface Area (PSA) 71.26
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000068245136
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 binding0.841
Pharmacokinetic Properties
Number of aromatic heavy atoms11
Fraction csp30.5
Ilogp3.28
Xlogp34.73
Wlogp5.23
Mlogp2.86
Silicos-it log p3.84
Consensus log p3.99
Esol log s-5.3
Esol solubility (mg/ml)0.00209
Esol solubility (mol/l)0.00000502
Esol classModerately
Ali log s-5.96
Ali solubility (mg/ml)0.000461
Ali solubility (mol/l)0.00000111
Ali classModerately
Silicos-it logsw-6.22
Silicos-it solubility (mg/ml)0.000252
Silicos-it solubility (mol/l)0.0000006
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.48
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 accessibility3.87
Pharmacokinetic Properties
Logs-4.89
Logd4.166
Logp4.235
F (20%)0.004
F (30%)0.043
Mdck-
Ppb98.62%
Vdss0.99
Fu1.59%
Cyp1a2-inh0.4
Cyp1a2-sub0.953
Cyp2c19-inh0.912
Cyp2c19-sub0.715
Cl2.497
T120.104
H-ht0.994
Dili0.973
Roa0.814
Fdamdd0.932
Skinsen0.044
Ec0.003
Ei0.011
Respiratory0.975
Bcf1.749
Igc504.321
Lc506.141
Lc50dm6.093
Nr-ar0.078
Nr-ar-lbd0.004
Nr-ahr0.39
Nr-aromatase0.857
Nr-er0.398
Nr-er-lbd0.026
Nr-ppar-gamma0.805
Sr-are0.801
Sr-atad50.004
Sr-hse0.148
Sr-mmp0.793
Sr-p530.695
Vol373.377
Dense1.114
Flex0.278
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable5
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.8
Synth3.874
Fsp30.5
Mce-1875.815
Natural product-likeness-1.344
Alarm nmr3
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted