General Information
ZINC ID/ Molecule Name ZINC000072108913
Molecular Weight (Da) 469
SMILES C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
Molecular Formula C21Cl1F4N4O2
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000072108913
Molar Refractivity 110.456
HBA 3
HBD 2
Rotatable Bonds 6
Heavy Atoms 32
LogP 4.217
Activity (Ki) in nM 10.9648
Polar Surface Area (PSA) 76.02
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000072108913
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 binding0.892
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.29
Ilogp2.82
Xlogp34.61
Wlogp5.5
Mlogp3.62
Silicos-it log p4.39
Consensus log p4.19
Esol log s-5.47
Esol solubility (mg/ml)0.00159
Esol solubility (mol/l)0.00000339
Esol classModerately
Ali log s-5.93
Ali solubility (mg/ml)0.000549
Ali solubility (mol/l)0.00000117
Ali classModerately
Silicos-it logsw-7.5
Silicos-it solubility (mg/ml)0.000015
Silicos-it solubility (mol/l)0.00000003
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.89
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 violations3
Synthetic accessibility3.21
Pharmacokinetic Properties
Logs-5.409
Logd3.872
Logp4.019
F (20%)0.001
F (30%)0.001
Mdck-
Ppb95.37%
Vdss3.13
Fu3.55%
Cyp1a2-inh0.361
Cyp1a2-sub0.455
Cyp2c19-inh0.857
Cyp2c19-sub0.83
Cl2.158
T120.047
H-ht0.929
Dili0.955
Roa0.91
Fdamdd0.929
Skinsen0.25
Ec0.003
Ei0.008
Respiratory0.942
Bcf0.751
Igc503.004
Lc504.321
Lc50dm6.112
Nr-ar0.419
Nr-ar-lbd0.007
Nr-ahr0.807
Nr-aromatase0.104
Nr-er0.465
Nr-er-lbd0.007
Nr-ppar-gamma0.042
Sr-are0.825
Sr-atad50.134
Sr-hse0.014
Sr-mmp0.567
Sr-p530.917
Vol414.867
Dense1.128
Flex0.381
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable2
Skin sensitization1
Acute aquatic toxicity-
Toxicophores2
Qed0.551
Synth3.246
Fsp30.286
Mce-1890.222
Natural product-likeness-1.397
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted