General Information
ZINC ID/ Molecule Name ZINC000013817356
Molecular Weight (Da) 442
SMILES COc1cccc2c(C(=O)N[C@@H]3CC(C)(C)CCC3(C)C)cn(CCN3CCOCC3)c12
Molecular Formula C26N3O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013817356
Molar Refractivity 125.864
HBA 3
HBD 1
Rotatable Bonds 6
Heavy Atoms 32
LogP 4.029
Activity (Ki) in nM 21.878
Polar Surface Area (PSA) 55.73
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013817356
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 binding0.71788376
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.65
Ilogp4.72
Xlogp34.32
Wlogp3.94
Mlogp2.58
Silicos-it log p4.19
Consensus log p3.95
Esol log s-5.05
Esol solubility (mg/ml)3.98E-03
Esol solubility (mol/l)9.00E-06
Esol classModerately
Ali log s-5.2
Ali solubility (mg/ml)2.76E-03
Ali solubility (mol/l)6.25E-06
Ali classModerately
Silicos-it logsw-6.43
Silicos-it solubility (mg/ml)1.65E-04
Silicos-it solubility (mol/l)3.73E-07
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.93
Lipinski number of violations0
Ghose number of violations2
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 accessibility4.06
Pharmacokinetic Properties
Logs-5.68
Logd4.474
Logp5.337
F (20%)0.138
F (30%)0.108
Mdck1.68E-05
Ppb0.8306
Vdss1.483
Fu0.1236
Cyp1a2-inh0.086
Cyp1a2-sub0.459
Cyp2c19-inh0.77
Cyp2c19-sub0.901
Cl6.185
T120.032
H-ht0.343
Dili0.297
Roa0.403
Fdamdd0.135
Skinsen0.108
Ec0.003
Ei0.009
Respiratory0.805
Bcf0.907
Igc503.102
Lc503.784
Lc50dm4.791
Nr-ar0.603
Nr-ar-lbd0.013
Nr-ahr0.046
Nr-aromatase0.238
Nr-er0.182
Nr-er-lbd0.015
Nr-ppar-gamma0.013
Sr-are0.536
Sr-atad50.007
Sr-hse0.034
Sr-mmp0.19
Sr-p530.026
Vol470.205
Dense0.939
Flex23
Nstereo0.304
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity0
Toxicophores0
Qed2
Synth0.726
Fsp33.268
Mce-180.654
Natural product-likeness90.093
Alarm nmr-0.25
Bms1
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected