General Information
ZINC ID/ Molecule Name ZINC000101195118
Molecular Weight (Da) 393
SMILES C[C@@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
Molecular Formula C23F1N3O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000101195118
Molar Refractivity 110.146
HBA 3
HBD 1
Rotatable Bonds 4
Heavy Atoms 29
LogP 4.623
Activity (Ki) in nM 199.526
Polar Surface Area (PSA) 63.99
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000101195118
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 binding1.03249561
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.35
Ilogp3.77
Xlogp33.92
Wlogp4.31
Mlogp4.02
Silicos-it log p4.18
Consensus log p4.04
Esol log s-4.83
Esol solubility (mg/ml)0.00586
Esol solubility (mol/l)0.0000149
Esol classModerately
Ali log s-4.96
Ali solubility (mg/ml)0.00429
Ali solubility (mol/l)0.0000109
Ali classModerately
Silicos-it logsw-7.13
Silicos-it solubility (mg/ml)0.000029
Silicos-it solubility (mol/l)7.38E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.92
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 accessibility3.59
Pharmacokinetic Properties
Logs-6.112
Logd3.74
Logp4.094
F (20%)0.011
F (30%)0.877
Mdck-
Ppb95.54%
Vdss2.382
Fu2.01%
Cyp1a2-inh0.326
Cyp1a2-sub0.096
Cyp2c19-inh0.803
Cyp2c19-sub0.109
Cl4.703
T120.04
H-ht0.913
Dili0.696
Roa0.191
Fdamdd0.633
Skinsen0.172
Ec0.003
Ei0.014
Respiratory0.247
Bcf1.285
Igc504.09
Lc504.984
Lc50dm6.288
Nr-ar0.043
Nr-ar-lbd0.003
Nr-ahr0.235
Nr-aromatase0.828
Nr-er0.234
Nr-er-lbd0.007
Nr-ppar-gamma0.557
Sr-are0.534
Sr-atad50.007
Sr-hse0.443
Sr-mmp0.513
Sr-p530.145
Vol405.048
Dense0.971
Flex0.2
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.731
Synth2.244
Fsp30.348
Mce-1852.516
Natural product-likeness-1.49
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted