General Information
ZINC ID/ Molecule Name ZINC000043119975
Molecular Weight (Da) 400
SMILES CCCCCn1c(C)c(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
Molecular Formula C27N1O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000043119975
Molar Refractivity 121.533
HBA 2
HBD 0
Rotatable Bonds 8
Heavy Atoms 30
LogP 6.814
Activity (Ki) in nM 28.8403
Polar Surface Area (PSA) 31.23
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000043119975
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 binding1.091
Pharmacokinetic Properties
Number of aromatic heavy atoms19
Fraction csp30.3
Ilogp4.54
Xlogp37.06
Wlogp6.92
Mlogp4.19
Silicos-it log p6.99
Consensus log p5.94
Esol log s-6.71
Esol solubility (mg/ml)0.0000787
Esol solubility (mol/l)0.00000019
Esol classPoorly sol
Ali log s-7.53
Ali solubility (mg/ml)0.0000117
Ali solubility (mol/l)2.93E-08
Ali classPoorly sol
Silicos-it logsw-9.45
Silicos-it solubility (mg/ml)0.00000014
Silicos-it solubility (mol/l)3.57E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.72
Lipinski number of violations1
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 accessibility2.99
Pharmacokinetic Properties
Logs-7.474
Logd5.068
Logp6.638
F (20%)0.761
F (30%)0.994
Mdck-
Ppb98.68%
Vdss1.567
Fu0.46%
Cyp1a2-inh0.688
Cyp1a2-sub0.4
Cyp2c19-inh0.869
Cyp2c19-sub0.077
Cl4.945
T120.007
H-ht0.061
Dili0.912
Roa0.099
Fdamdd0.877
Skinsen0.098
Ec0.003
Ei0.937
Respiratory0.115
Bcf1.638
Igc505.516
Lc506.601
Lc50dm6.876
Nr-ar0.078
Nr-ar-lbd0.009
Nr-ahr0.835
Nr-aromatase0.859
Nr-er0.527
Nr-er-lbd0.726
Nr-ppar-gamma0.015
Sr-are0.829
Sr-atad50.093
Sr-hse0.293
Sr-mmp0.824
Sr-p530.586
Vol443.535
Dense0.9
Flex0.364
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		4
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity-
Toxicophores3
Qed0.238
Synth2.168
Fsp30.296
Mce-1822
Natural product-likeness-0.661
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected