General Information
ZINC ID ZINC000045323806
Molecular Weight (Da)355
SMILESCc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCCC3)c12
Molecular FormulaC19Cl1N4O1
ActionAgonist
Chemical Structure
Physicochemical Details
Molar Refractivity98.839
HBA2
HBD2
Rotatable Bonds3
Heavy Atoms25
LogP3.575
Activity (Ki) in nM151.356
Polar Surface Area (PSA)61.02
Chemical Structure
Pharmacokinetic Properties (AdmetSAR)
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+
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 binding0.93901026
Chemical Structure
Pharmacokinetic Properties (SwissADME)
Number of aromatic heavy atoms15
Fraction csp30.26
Ilogp2.47
Xlogp33.79
Wlogp4.12
Mlogp2.56
Silicos-it log p4.06
Consensus log p3.4
Esol log s-4.61
Esol solubility (mg/ml)8.76E-03
Esol solubility (mol/l)2.47E-05
Esol classModerately
Ali log s-4.77
Ali solubility (mg/ml)6.09E-03
Ali solubility (mol/l)1.72E-05
Ali classModerately
Silicos-it logsw-6.83
Silicos-it solubility (mg/ml)5.20E-05
Silicos-it solubility (mol/l)1.47E-07
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.77
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 accessibility2.82
Chemical Structure
Pharmacokinetic Properties (ADMETLab)
Logs-4.265
Logd3.645
Logp4.239
F (20%)0.025
F (30%)0.007
Mdck6.87E-06
Ppb0.9793
Vdss1.528
Fu0.0322
Cyp1a2-inh0.894
Cyp1a2-sub0.831
Cyp2c19-inh0.956
Cyp2c19-sub0.057
Cl4.125
T120.6
H-ht0.957
Dili0.901
Roa0.833
Fdamdd0.916
Skinsen0.871
Ec0.004
Ei0.065
Respiratory0.908
Bcf0.701
Igc503.836
Lc505.261
Lc50dm5.675
Nr-ar0.006
Nr-ar-lbd0.003
Nr-ahr0.979
Nr-aromatase0.969
Nr-er0.089
Nr-er-lbd0.039
Nr-ppar-gamma0.17
Sr-are0.668
Sr-atad50.012
Sr-hse0.651
Sr-mmp0.772
Sr-p530.498
Vol349.851
Dense1.012
Flex23
Nstereo0.13
Nongenotoxic carcinogenicity0
Ld50 oral1
Genotoxic carcinogenicity mutagenicity0
Surechembl0
Nonbiodegradable0
Skin sensitization2
Acute aquatic toxicity0
Toxicophores1
Qed3
Synth0.719
Fsp32.914
Mce-180.263
Natural product-likeness49
Alarm nmr-1.128
Bms1
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected