General Information
ZINC ID/ Molecule Name ZINC000013817353
Molecular Weight (Da) 422
SMILES COc1cccc2c(C(=O)N[C@@H](C)Cc3ccccc3)cn(CCN3CCOCC3)c12
Molecular Formula C25N3O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013817353
Molar Refractivity 120.742
HBA 3
HBD 1
Rotatable Bonds 8
Heavy Atoms 31
LogP 3.402
Activity (Ki) in nM 70.795
Polar Surface Area (PSA) 55.73
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013817353
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 binding0.9356237
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.4
Ilogp4.13
Xlogp33.24
Wlogp2.96
Mlogp2.15
Silicos-it log p3.86
Consensus log p3.27
Esol log s-4.26
Esol solubility (mg/ml)2.32E-02
Esol solubility (mol/l)5.51E-05
Esol classModerately
Ali log s-4.08
Ali solubility (mg/ml)3.48E-02
Ali solubility (mol/l)8.25E-05
Ali classModerately
Silicos-it logsw-6.84
Silicos-it solubility (mg/ml)6.06E-05
Silicos-it solubility (mol/l)1.44E-07
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.57
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 accessibility3.69
Pharmacokinetic Properties
Logs-4.079
Logd3.53
Logp3.478
F (20%)0.02
F (30%)0.014
Mdck3.57E-05
Ppb0.8858
Vdss2.071
Fu0.0994
Cyp1a2-inh0.231
Cyp1a2-sub0.439
Cyp2c19-inh0.803
Cyp2c19-sub0.805
Cl8.29
T120.076
H-ht0.847
Dili0.717
Roa0.577
Fdamdd0.38
Skinsen0.093
Ec0.003
Ei0.01
Respiratory0.581
Bcf0.87
Igc502.877
Lc503.957
Lc50dm4.788
Nr-ar0.12
Nr-ar-lbd0.007
Nr-ahr0.22
Nr-aromatase0.011
Nr-er0.219
Nr-er-lbd0.009
Nr-ppar-gamma0.01
Sr-are0.402
Sr-atad50.014
Sr-hse0.024
Sr-mmp0.078
Sr-p530.029
Vol445
Dense0.947
Flex23
Nstereo0.391
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity0
Toxicophores0
Qed2
Synth0.606
Fsp32.729
Mce-180.4
Natural product-likeness67.8
Alarm nmr-1.168
Bms1
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected