General Information
ZINC ID/ Molecule Name ZINC000026186658
Molecular Weight (Da) 441
SMILES COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn(CCN3CCOCC3)c12
Molecular Formula C25N4O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000026186658
Molar Refractivity 124.757
HBA 4
HBD 1
Rotatable Bonds 6
Heavy Atoms 32
LogP 3.261
Activity (Ki) in nM 23.9883
Polar Surface Area (PSA) 68.62
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000026186658
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 binding0.792
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.68
Ilogp4.62
Xlogp33.72
Wlogp2.94
Mlogp2.39
Silicos-it log p3.33
Consensus log p3.4
Esol log s-4.66
Esol solubility (mg/ml)0.00961
Esol solubility (mol/l)0.0000218
Esol classModerately
Ali log s-4.85
Ali solubility (mg/ml)0.00619
Ali solubility (mol/l)0.000014
Ali classModerately
Silicos-it logsw-5.71
Silicos-it solubility (mg/ml)0.000857
Silicos-it solubility (mol/l)0.00000195
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.35
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 accessibility5.36
Pharmacokinetic Properties
Logs-3.957
Logd3.948
Logp4.046
F (20%)0.867
F (30%)0.299
Mdck-
Ppb88.22%
Vdss1.351
Fu9.08%
Cyp1a2-inh0.038
Cyp1a2-sub0.35
Cyp2c19-inh0.582
Cyp2c19-sub0.905
Cl7.614
T120.053
H-ht0.468
Dili0.26
Roa0.352
Fdamdd0.554
Skinsen0.1
Ec0.003
Ei0.009
Respiratory0.868
Bcf0.969
Igc503.425
Lc504.498
Lc50dm5.359
Nr-ar0.169
Nr-ar-lbd0.012
Nr-ahr0.019
Nr-aromatase0.18
Nr-er0.134
Nr-er-lbd0.099
Nr-ppar-gamma0.06
Sr-are0.585
Sr-atad50.023
Sr-hse0.025
Sr-mmp0.323
Sr-p530.207
Vol455.349
Dense0.967
Flex0.28
Nstereo3
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores1
Qed0.746
Synth4.395
Fsp30.68
Mce-18105.714
Natural product-likeness-0.475
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted