General Information
ZINC ID/ Molecule Name ZINC000072110883
Molecular Weight (Da) 557
SMILES C[C@@H](NC(=O)C1(NC(=O)c2ccc(Br)nc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
Molecular Formula C25Br1Cl1F1N5O2
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000072110883
Molar Refractivity 135.926
HBA 4
HBD 2
Rotatable Bonds 6
Heavy Atoms 35
LogP 4.628
Activity (Ki) in nM 0.4898
Polar Surface Area (PSA) 88.91
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000072110883
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 binding1.093
Pharmacokinetic Properties
Number of aromatic heavy atoms21
Fraction csp30.2
Ilogp3.32
Xlogp35.11
Wlogp5.15
Mlogp3.68
Silicos-it log p4.99
Consensus log p4.45
Esol log s-6.43
Esol solubility (mg/ml)0.000208
Esol solubility (mol/l)0.00000037
Esol classPoorly sol
Ali log s-6.72
Ali solubility (mg/ml)0.000106
Ali solubility (mol/l)0.00000019
Ali classPoorly sol
Silicos-it logsw-9.5
Silicos-it solubility (mg/ml)0.00000017
Silicos-it solubility (mol/l)3.14E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.07
Lipinski number of violations1
Ghose number of violations2
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts1
Leadlikeness number of violations3
Synthetic accessibility3.56
Pharmacokinetic Properties
Logs-5.936
Logd3.804
Logp4.617
F (20%)0.001
F (30%)0.001
Mdck-
Ppb96.88%
Vdss1.764
Fu3.80%
Cyp1a2-inh0.222
Cyp1a2-sub0.101
Cyp2c19-inh0.807
Cyp2c19-sub0.472
Cl1.501
T120.041
H-ht0.842
Dili0.972
Roa0.45
Fdamdd0.954
Skinsen0.14
Ec0.003
Ei0.008
Respiratory0.619
Bcf0.658
Igc503.984
Lc505.409
Lc50dm6.063
Nr-ar0.073
Nr-ar-lbd0.006
Nr-ahr0.809
Nr-aromatase0.686
Nr-er0.525
Nr-er-lbd0.007
Nr-ppar-gamma0.405
Sr-are0.832
Sr-atad50.561
Sr-hse0.047
Sr-mmp0.75
Sr-p530.933
Vol479.663
Dense1.157
Flex0.296
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable2
Skin sensitization2
Acute aquatic toxicity-
Toxicophores2
Qed0.323
Synth3.262
Fsp30.2
Mce-1896
Natural product-likeness-1.644
Alarm nmr1
Bms1
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected