General Information
ZINC ID/ Molecule Name ZINC000038804334
Molecular Weight (Da) 500
SMILES O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc([N+](=O)[O-])ccc1-2
Molecular Formula C24Cl2N5O3
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000038804334
Molar Refractivity 133.317
HBA 3
HBD 1
Rotatable Bonds 4
Heavy Atoms 34
LogP 6.482
Activity (Ki) in nM 63.0957
Polar Surface Area (PSA) 93.3
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000038804334
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 binding0.897
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.33
Ilogp3.91
Xlogp36.16
Wlogp4.99
Mlogp4.1
Silicos-it log p2.61
Consensus log p4.35
Esol log s-6.86
Esol solubility (mg/ml)0.0000686
Esol solubility (mol/l)0.00000013
Esol classPoorly sol
Ali log s-7.96
Ali solubility (mg/ml)0.0000055
Ali solubility (mol/l)0.00000001
Ali classPoorly sol
Silicos-it logsw-7.43
Silicos-it solubility (mg/ml)0.0000185
Silicos-it solubility (mol/l)0.00000003
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.98
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 alerts2
Leadlikeness number of violations2
Synthetic accessibility3.86
Pharmacokinetic Properties
Logs-6.534
Logd4.832
Logp5.488
F (20%)0.002
F (30%)0.002
Mdck-
Ppb99.64%
Vdss2.016
Fu0.96%
Cyp1a2-inh0.145
Cyp1a2-sub0.834
Cyp2c19-inh0.886
Cyp2c19-sub0.528
Cl4.852
T120.025
H-ht0.643
Dili0.949
Roa0.506
Fdamdd0.477
Skinsen0.326
Ec0.003
Ei0.009
Respiratory0.859
Bcf1.941
Igc505.066
Lc506.391
Lc50dm5.841
Nr-ar0.032
Nr-ar-lbd0.151
Nr-ahr0.947
Nr-aromatase0.941
Nr-er0.727
Nr-er-lbd0.409
Nr-ppar-gamma0.938
Sr-are0.928
Sr-atad50.224
Sr-hse0.684
Sr-mmp0.968
Sr-p530.967
Vol466.29
Dense1.07
Flex0.167
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		6
Surechembl0
Nonbiodegradable3
Skin sensitization0
Acute aquatic toxicity-
Toxicophores3
Qed0.384
Synth2.716
Fsp30.333
Mce-1870
Natural product-likeness-1.584
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted