General Information
ZINC ID/ Molecule Name ZINC000096938378
Molecular Weight (Da) 377
SMILES O=C(c1ccc2c(c1)c1ccccc1n2CC1CCOCC1)N1CCCCC1
Molecular Formula C24N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096938378
Molar Refractivity 109.808
HBA 2
HBD 0
Rotatable Bonds 3
Heavy Atoms 28
LogP 4.189
Activity (Ki) in nM 19.953
Polar Surface Area (PSA) 34.47
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096938378
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 binding0.957
Pharmacokinetic Properties
Number of aromatic heavy atoms13
Fraction csp30.46
Ilogp3.64
Xlogp34.17
Wlogp4.47
Mlogp3.62
Silicos-it log p4.32
Consensus log p4.04
Esol log s-4.88
Esol solubility (mg/ml)0.00495
Esol solubility (mol/l)0.0000132
Esol classModerately
Ali log s-4.6
Ali solubility (mg/ml)0.00941
Ali solubility (mol/l)0.000025
Ali classModerately
Silicos-it logsw-6.05
Silicos-it solubility (mg/ml)0.000336
Silicos-it solubility (mol/l)0.00000089
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.64
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 accessibility2.46
Pharmacokinetic Properties
Logs-5.788
Logd3.317
Logp4.513
F (20%)0.108
F (30%)0.64
Mdck2.19E-05
Ppb0.9468
Vdss1.078
Fu0.024
Cyp1a2-inh0.673
Cyp1a2-sub0.179
Cyp2c19-inh0.884
Cyp2c19-sub0.07
Cl4.606
T120.056
H-ht0.957
Dili0.599
Roa0.678
Fdamdd0.902
Skinsen0.356
Ec0.003
Ei0.066
Respiratory0.865
Bcf2.373
Igc504.693
Lc504.886
Lc50dm5.276
Nr-ar0.02
Nr-ar-lbd0.004
Nr-ahr0.633
Nr-aromatase0.882
Nr-er0.334
Nr-er-lbd0.011
Nr-ppar-gamma0.021
Sr-are0.592
Sr-atad50.024
Sr-hse0.621
Sr-mmp0.542
Sr-p530.496
Vol401.997
Dense0.936
Flex0.143
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		3
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.655
Synth2.205
Fsp30.458
Mce-1861.714
Natural product-likeness-1.051
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted