General Information
ZINC ID/ Molecule Name ZINC000095596350
Molecular Weight (Da) 465
SMILES O=C(NCC1CCC1)c1nc(OCCOCCO)ccc1NC(=O)c1ccnc2ccccc12
Molecular Formula C25N4O5
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000095596350
Molar Refractivity 124.838
HBA 7
HBD 3
Rotatable Bonds 11
Heavy Atoms 34
LogP 2.418
Activity (Ki) in nM 1202.264
Polar Surface Area (PSA) 122.67
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000095596350
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 binding0.822
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.36
Ilogp2.59
Xlogp32.88
Wlogp2.61
Mlogp1.02
Silicos-it log p3.44
Consensus log p2.51
Esol log s-4.02
Esol solubility (mg/ml)0.0439
Esol solubility (mol/l)0.0000945
Esol classModerately
Ali log s-5.12
Ali solubility (mg/ml)0.00356
Ali solubility (mol/l)0.00000766
Ali classModerately
Silicos-it logsw-7.51
Silicos-it solubility (mg/ml)0.0000142
Silicos-it solubility (mol/l)3.05E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-7.09
Lipinski number of violations0
Ghose number of violations0
Veber number of violations1
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.7
Pharmacokinetic Properties
Logs-6.24
Logd2.914
Logp3.196
F (20%)0.987
F (30%)0.973
Mdck1.91E-05
Ppb0.9457
Vdss1.129
Fu0.0581
Cyp1a2-inh0.262
Cyp1a2-sub0.057
Cyp2c19-inh0.416
Cyp2c19-sub0.068
Cl3.278
T120.246
H-ht0.918
Dili0.946
Roa0.64
Fdamdd0.044
Skinsen0.071
Ec0.003
Ei0.023
Respiratory0.264
Bcf0.877
Igc503.409
Lc504.267
Lc50dm5.02
Nr-ar0.005
Nr-ar-lbd0.003
Nr-ahr0.939
Nr-aromatase0.905
Nr-er0.244
Nr-er-lbd0.004
Nr-ppar-gamma0.71
Sr-are0.722
Sr-atad50.3
Sr-hse0.661
Sr-mmp0.662
Sr-p530.866
Vol468.304
Dense0.991
Flex0.565
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable2
Skin sensitization4
Acute aquatic toxicity0
Toxicophores1
Qed0.373
Synth2.532
Fsp30.36
Mce-1846.941
Natural product-likeness-1.221
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted