General Information
ZINC ID/ Molecule Name ZINC000013817277
Molecular Weight (Da) 436
SMILES COc1cccc2c(C(=O)N[C@H](C)Cc3ccccc3)c(C)n(CCN3CCOCC3)c12
Molecular Formula C26N3O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013817277
Molar Refractivity 125.641
HBA 3
HBD 1
Rotatable Bonds 8
Heavy Atoms 32
LogP 3.685
Activity (Ki) in nM 263.027
Polar Surface Area (PSA) 55.73
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013817277
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 binding0.97648948
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.42
Ilogp4.1
Xlogp33.64
Wlogp3.27
Mlogp2.35
Silicos-it log p4.4
Consensus log p3.55
Esol log s-4.59
Esol solubility (mg/ml)1.13E-02
Esol solubility (mol/l)2.59E-05
Esol classModerately
Ali log s-4.5
Ali solubility (mg/ml)1.38E-02
Ali solubility (mol/l)3.17E-05
Ali classModerately
Silicos-it logsw-7.22
Silicos-it solubility (mg/ml)2.65E-05
Silicos-it solubility (mol/l)6.08E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.37
Lipinski number of violations0
Ghose number of violations1
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 violations3
Synthetic accessibility3.88
Pharmacokinetic Properties
Logs-3.862
Logd3.561
Logp3.707
F (20%)0.016
F (30%)0.068
Mdck3.17E-05
Ppb0.9045
Vdss1.786
Fu0.0398
Cyp1a2-inh0.3
Cyp1a2-sub0.297
Cyp2c19-inh0.841
Cyp2c19-sub0.875
Cl6.888
T120.049
H-ht0.924
Dili0.749
Roa0.526
Fdamdd0.081
Skinsen0.051
Ec0.003
Ei0.01
Respiratory0.739
Bcf1.306
Igc503.195
Lc504.927
Lc50dm4.437
Nr-ar0.826
Nr-ar-lbd0.014
Nr-ahr0.457
Nr-aromatase0.039
Nr-er0.308
Nr-er-lbd0.016
Nr-ppar-gamma0.049
Sr-are0.296
Sr-atad50.013
Sr-hse0.022
Sr-mmp0.102
Sr-p530.04
Vol462.296
Dense0.941
Flex23
Nstereo0.391
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity0
Toxicophores0
Qed2
Synth0.587
Fsp32.795
Mce-180.423
Natural product-likeness70.757
Alarm nmr-1.042
Bms1
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected