General Information
ZINC ID/ Molecule Name ZINC000045260225
Molecular Weight (Da) 351
SMILES O=C(c1cn(CC2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2
Molecular Formula C23N1O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045260225
Molar Refractivity 102.041
HBA 2
HBD 0
Rotatable Bonds 4
Heavy Atoms 26
LogP 4.474
Activity (Ki) in nM 61.6595
Polar Surface Area (PSA) 31.23
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045260225
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 binding1.048
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.61
Ilogp3.86
Xlogp34.91
Wlogp5.22
Mlogp3.51
Silicos-it log p4.89
Consensus log p4.48
Esol log s-5.1
Esol solubility (mg/ml)0.00276
Esol solubility (mol/l)0.00000786
Esol classModerately
Ali log s-5.3
Ali solubility (mg/ml)0.00175
Ali solubility (mol/l)0.00000499
Ali classModerately
Silicos-it logsw-5.64
Silicos-it solubility (mg/ml)0.000796
Silicos-it solubility (mol/l)0.00000226
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-4.96
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 accessibility3.78
Pharmacokinetic Properties
Logs-6.746
Logd4.164
Logp5.518
F (20%)0.127
F (30%)0.073
Mdck-
Ppb96.33%
Vdss1.222
Fu2.69%
Cyp1a2-inh0.297
Cyp1a2-sub0.304
Cyp2c19-inh0.639
Cyp2c19-sub0.086
Cl4.688
T120.016
H-ht0.482
Dili0.047
Roa0.267
Fdamdd0.93
Skinsen0.066
Ec0.003
Ei0.055
Respiratory0.737
Bcf2.562
Igc505.011
Lc505.349
Lc50dm5.788
Nr-ar0.01
Nr-ar-lbd0.003
Nr-ahr0.683
Nr-aromatase0.942
Nr-er0.315
Nr-er-lbd0.03
Nr-ppar-gamma0.02
Sr-are0.607
Sr-atad50.012
Sr-hse0.597
Sr-mmp0.685
Sr-p530.24
Vol378.977
Dense0.927
Flex0.154
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores3
Qed0.707
Synth3.563
Fsp30.609
Mce-18117.568
Natural product-likeness-0.338
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted