General Information
ZINC ID/ Molecule Name ZINC000040878087
Molecular Weight (Da) 399
SMILES CC1CCC(NC(=O)c2cc3cccnc3n(CCN3CCOCC3)c2=O)CC1
Molecular Formula C22N4O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000040878087
Molar Refractivity 112.411
HBA 4
HBD 1
Rotatable Bonds 5
Heavy Atoms 29
LogP 2.661
Activity (Ki) in nM 1.905
Polar Surface Area (PSA) 76.46
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000040878087
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 binding0.77615863
Pharmacokinetic Properties
Number of aromatic heavy atoms10
Fraction csp30.59
Ilogp3.83
Xlogp31.99
Wlogp1.66
Mlogp2.05
Silicos-it log p2.5
Consensus log p2.4
Esol log s-3.42
Esol solubility (mg/ml)0.15
Esol solubility (mol/l)0.000377
Esol classSoluble
Ali log s-3.22
Ali solubility (mg/ml)0.239
Ali solubility (mol/l)0.0006
Ali classSoluble
Silicos-it logsw-4.92
Silicos-it solubility (mg/ml)0.00477
Silicos-it solubility (mol/l)0.000012
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-7.32
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 violations1
Synthetic accessibility3.9
Pharmacokinetic Properties
Logs-3.144
Logd2.533
Logp2.328
F (20%)0.191
F (30%)0.063
Mdck1.84E-05
Ppb0.6081
Vdss1.953
Fu0.2964
Cyp1a2-inh0.084
Cyp1a2-sub0.147
Cyp2c19-inh0.395
Cyp2c19-sub0.718
Cl5.986
T120.089
H-ht0.758
Dili0.475
Roa0.707
Fdamdd0.025
Skinsen0.172
Ec0.003
Ei0.011
Respiratory0.124
Bcf0.627
Igc502.186
Lc502.962
Lc50dm3.712
Nr-ar0.051
Nr-ar-lbd0.003
Nr-ahr0.068
Nr-aromatase0.037
Nr-er0.269
Nr-er-lbd0.013
Nr-ppar-gamma0.012
Sr-are0.456
Sr-atad50.015
Sr-hse0.057
Sr-mmp0.027
Sr-p530.033
Vol409.381
Dense0.973
Flex0.24
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity0
Toxicophores0
Qed0.834
Synth2.443
Fsp30.591
Mce-1854
Natural product-likeness-1.543
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskAccepted
GoldentriangleAccepted