General Information
ZINC ID/ Molecule Name ZINC000103262284
Molecular Weight (Da) 427
SMILES COc1ccc(-n2c(-c3ccc(Cl)cc3)nn(C(=O)NC3CCCCC3)c2=O)cc1
Molecular Formula C22Cl1N4O3
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000103262284
Molar Refractivity 115.77
HBA 4
HBD 1
Rotatable Bonds 4
Heavy Atoms 30
LogP 6.131
Activity (Ki) in nM 1513.561
Polar Surface Area (PSA) 78.15
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000103262284
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		+
Biodegradation0
Glucocorticoid receptor binding+
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding1.0013163
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.32
Ilogp3.9
Xlogp34.79
Wlogp4.25
Mlogp3.52
Silicos-it log p2.98
Consensus log p3.89
Esol log s-5.53
Esol solubility (mg/ml)0.00127
Esol solubility (mol/l)0.00000297
Esol classModerately
Ali log s-6.16
Ali solubility (mg/ml)0.000293
Ali solubility (mol/l)0.00000068
Ali classPoorly sol
Silicos-it logsw-6.23
Silicos-it solubility (mg/ml)0.00025
Silicos-it solubility (mol/l)0.00000058
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.5
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 accessibility3.42
Pharmacokinetic Properties
Logs-6.302
Logd4.284
Logp5.082
F (20%)0.003
F (30%)0.011
Mdck4.36E-05
Ppb0.9582
Vdss0.448
Fu0.0321
Cyp1a2-inh0.307
Cyp1a2-sub0.821
Cyp2c19-inh0.752
Cyp2c19-sub0.535
Cl5.414
T120.314
H-ht0.507
Dili0.961
Roa0.033
Fdamdd0.447
Skinsen0.248
Ec0.003
Ei0.01
Respiratory0.399
Bcf0.745
Igc504.411
Lc505.134
Lc50dm4.791
Nr-ar0.075
Nr-ar-lbd0.012
Nr-ahr0.682
Nr-aromatase0.873
Nr-er0.919
Nr-er-lbd0.034
Nr-ppar-gamma0.022
Sr-are0.898
Sr-atad50.898
Sr-hse0.019
Sr-mmp0.823
Sr-p530.863
Vol416.683
Dense1.023
Flex0.24
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.676
Synth2.344
Fsp30.318
Mce-1853.103
Natural product-likeness-1.234
Alarm nmr2
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted