General Information
ZINC ID/ Molecule Name ZINC000014975707
Molecular Weight (Da) 385
SMILES Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
Molecular Formula C20F2N5O1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000014975707
Molar Refractivity 101.652
HBA 3
HBD 1
Rotatable Bonds 4
Heavy Atoms 28
LogP 3.851
Activity (Ki) in nM 2818.38
Polar Surface Area (PSA) 55.09
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000014975707
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 binding0.851
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.3
Ilogp3.05
Xlogp33.88
Wlogp3.84
Mlogp3.86
Silicos-it log p2.46
Consensus log p3.42
Esol log s-4.77
Esol solubility (mg/ml)0.00659
Esol solubility (mol/l)0.0000171
Esol classModerately
Ali log s-4.73
Ali solubility (mg/ml)0.0071
Ali solubility (mol/l)0.0000184
Ali classModerately
Silicos-it logsw-5.43
Silicos-it solubility (mg/ml)0.00142
Silicos-it solubility (mol/l)0.00000368
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.9
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 accessibility3.29
Pharmacokinetic Properties
Logs-4.111
Logd2.811
Logp2.817
F (20%)0.002
F (30%)0.004
Mdck-
Ppb95.83%
Vdss1.125
Fu4.49%
Cyp1a2-inh0.188
Cyp1a2-sub0.435
Cyp2c19-inh0.75
Cyp2c19-sub0.818
Cl5.837
T120.123
H-ht0.932
Dili0.961
Roa0.484
Fdamdd0.813
Skinsen0.152
Ec0.003
Ei0.011
Respiratory0.822
Bcf1.325
Igc502.417
Lc503.572
Lc50dm5.415
Nr-ar0.017
Nr-ar-lbd0.003
Nr-ahr0.912
Nr-aromatase0.967
Nr-er0.345
Nr-er-lbd0.006
Nr-ppar-gamma0.611
Sr-are0.769
Sr-atad50.019
Sr-hse0.133
Sr-mmp0.56
Sr-p530.811
Vol375.068
Dense1.027
Flex0.217
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores2
Qed0.749
Synth2.732
Fsp30.3
Mce-1852.462
Natural product-likeness-1.906
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskAccepted
GoldentriangleAccepted