General Information
ZINC ID/ Molecule Name ZINC000045334580
Molecular Weight (Da) 369
SMILES Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCCCC3)c12
Molecular Formula C20Cl1N4O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045334580
Molar Refractivity 103.44
HBA 2
HBD 2
Rotatable Bonds 3
Heavy Atoms 26
LogP 4.031
Activity (Ki) in nM 14.125
Polar Surface Area (PSA) 61.02
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045334580
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 binding1.05934882
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.3
Ilogp2.62
Xlogp34.15
Wlogp4.51
Mlogp2.78
Silicos-it log p4.3
Consensus log p3.67
Esol log s-4.9
Esol solubility (mg/ml)0.0046
Esol solubility (mol/l)0.0000125
Esol classModerately
Ali log s-5.14
Ali solubility (mg/ml)0.00268
Ali solubility (mol/l)0.00000726
Ali classModerately
Silicos-it logsw-7.1
Silicos-it solubility (mg/ml)0.0000291
Silicos-it solubility (mol/l)7.89E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.6
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 accessibility2.92
Pharmacokinetic Properties
Logs-4.329
Logd3.866
Logp4.685
F (20%)0.051
F (30%)0.01
Mdck7.47E-06
Ppb0.9842
Vdss1.482
Fu0.026
Cyp1a2-inh0.877
Cyp1a2-sub0.793
Cyp2c19-inh0.961
Cyp2c19-sub0.056
Cl4.175
T120.504
H-ht0.957
Dili0.908
Roa0.812
Fdamdd0.916
Skinsen0.908
Ec0.004
Ei0.065
Respiratory0.923
Bcf0.818
Igc504.232
Lc505.573
Lc50dm5.709
Nr-ar0.006
Nr-ar-lbd0.003
Nr-ahr0.98
Nr-aromatase0.975
Nr-er0.095
Nr-er-lbd0.048
Nr-ppar-gamma0.235
Sr-are0.7
Sr-atad50.012
Sr-hse0.704
Sr-mmp0.786
Sr-p530.584
Vol367.147
Dense1.003
Flex0.125
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.695
Synth2.898
Fsp30.3
Mce-1850.077
Natural product-likeness-1.098
Alarm nmr1
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted