General Information
ZINC ID/ Molecule Name ZINC000096911095
Molecular Weight (Da) 423
SMILES CCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1
Molecular Formula C26N2O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096911095
Molar Refractivity 118.239
HBA 4
HBD 1
Rotatable Bonds 9
Heavy Atoms 31
LogP 6.053
Activity (Ki) in nM 3.388
Polar Surface Area (PSA) 64.36
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096911095
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 binding1.07502281
Pharmacokinetic Properties
Number of aromatic heavy atoms11
Fraction csp30.62
Ilogp4.81
Xlogp36.62
Wlogp6
Mlogp3.9
Silicos-it log p5.65
Consensus log p5.4
Esol log s-6.23
Esol solubility (mg/ml)2.47E-04
Esol solubility (mol/l)5.85E-07
Esol classPoorly sol
Ali log s-7.77
Ali solubility (mg/ml)7.14E-06
Ali solubility (mol/l)1.69E-08
Ali classPoorly sol
Silicos-it logsw-7.88
Silicos-it solubility (mg/ml)5.63E-06
Silicos-it solubility (mol/l)1.33E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.18
Lipinski number of violations0
Ghose number of violations1
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility6.12
Pharmacokinetic Properties
Logs-6.829
Logd5.334
Logp6.719
F (20%)0.007
F (30%)0.072
Mdck2.17E-05
Ppb0.9916
Vdss1.269
Fu0.0069
Cyp1a2-inh0.244
Cyp1a2-sub0.16
Cyp2c19-inh0.847
Cyp2c19-sub0.069
Cl2.52
T120.01
H-ht0.679
Dili0.769
Roa0.142
Fdamdd0.356
Skinsen0.046
Ec0.003
Ei0.016
Respiratory0.895
Bcf2.842
Igc505.188
Lc506.349
Lc50dm6.424
Nr-ar0.001
Nr-ar-lbd0.004
Nr-ahr0.944
Nr-aromatase0.037
Nr-er0.432
Nr-er-lbd0.002
Nr-ppar-gamma0.044
Sr-are0.725
Sr-atad50.185
Sr-hse0.805
Sr-mmp0.778
Sr-p530.838
Vol448.015
Dense0.943
Flex24
Nstereo0.417
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores0
Qed1
Synth0.503
Fsp33.611
Mce-180.615
Natural product-likeness64.381
Alarm nmr-0.993
Bms1
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected