General Information
ZINC ID/ Molecule Name ZINC000059049547
Molecular Weight (Da) 424
SMILES CN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
Molecular Formula C25N3O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000059049547
Molar Refractivity 118.821
HBA 3
HBD 1
Rotatable Bonds 5
Heavy Atoms 31
LogP 2.773
Activity (Ki) in nM 21.38
Polar Surface Area (PSA) 63.57
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000059049547
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 binding0.585
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.6
Ilogp3.58
Xlogp32.9
Wlogp3
Mlogp2.44
Silicos-it log p3.49
Consensus log p3.08
Esol log s-4.05
Esol solubility (mg/ml)0.0381
Esol solubility (mol/l)0.00009
Esol classModerately
Ali log s-3.9
Ali solubility (mg/ml)0.0539
Ali solubility (mol/l)0.000127
Ali classSoluble
Silicos-it logsw-5.2
Silicos-it solubility (mg/ml)0.00268
Silicos-it solubility (mol/l)0.00000632
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.82
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 alerts1
Brenk number of alerts0
Leadlikeness number of violations1
Synthetic accessibility3.86
Pharmacokinetic Properties
Logs-4.311
Logd2.503
Logp2.661
F (20%)0.624
F (30%)0.991
Mdck1.54E-05
Ppb0.4871
Vdss1.352
Fu0.1601
Cyp1a2-inh0.09
Cyp1a2-sub0.743
Cyp2c19-inh0.753
Cyp2c19-sub0.581
Cl5.317
T120.364
H-ht0.879
Dili0.18
Roa0.972
Fdamdd0.896
Skinsen0.201
Ec0.003
Ei0.009
Respiratory0.026
Bcf0.234
Igc502.199
Lc503.092
Lc50dm5.028
Nr-ar0.285
Nr-ar-lbd0.004
Nr-ahr0.283
Nr-aromatase0.181
Nr-er0.551
Nr-er-lbd0.027
Nr-ppar-gamma0.173
Sr-are0.362
Sr-atad50.005
Sr-hse0.038
Sr-mmp0.189
Sr-p530.046
Vol441.716
Dense0.958
Flex0.269
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization1
Acute aquatic toxicity0
Toxicophores3
Qed0.804
Synth3.177
Fsp30.6
Mce-1897.2
Natural product-likeness-0.974
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted