General Information
ZINC ID/ Molecule Name ZINC000096938377
Molecular Weight (Da) 350
SMILES COCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
Molecular Formula C22N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096938377
Molar Refractivity 102.425
HBA 2
HBD 0
Rotatable Bonds 5
Heavy Atoms 26
LogP 3.701
Activity (Ki) in nM 83.176
Polar Surface Area (PSA) 34.47
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096938377
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		+
Biodegradation0
Glucocorticoid receptor binding+
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding0.95092839
Pharmacokinetic Properties
Number of aromatic heavy atoms13
Fraction csp30.41
Ilogp3.58
Xlogp33.79
Wlogp4.08
Mlogp3.19
Silicos-it log p4.11
Consensus log p3.75
Esol log s-4.37
Esol solubility (mg/ml)0.0148
Esol solubility (mol/l)0.0000422
Esol classModerately
Ali log s-4.21
Ali solubility (mg/ml)0.0217
Ali solubility (mol/l)0.000062
Ali classModerately
Silicos-it logsw-6.11
Silicos-it solubility (mg/ml)0.000273
Silicos-it solubility (mol/l)0.00000077
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.75
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 accessibility2.24
Pharmacokinetic Properties
Logs-4.971
Logd3.126
Logp3.811
F (20%)0.061
F (30%)0.015
Mdck1.92E-05
Ppb0.9265
Vdss1.398
Fu0.0331
Cyp1a2-inh0.863
Cyp1a2-sub0.875
Cyp2c19-inh0.802
Cyp2c19-sub0.105
Cl4.263
T120.077
H-ht0.803
Dili0.77
Roa0.439
Fdamdd0.773
Skinsen0.32
Ec0.003
Ei0.056
Respiratory0.807
Bcf1.438
Igc504.469
Lc504.913
Lc50dm4.984
Nr-ar0.105
Nr-ar-lbd0.005
Nr-ahr0.564
Nr-aromatase0.858
Nr-er0.25
Nr-er-lbd0.017
Nr-ppar-gamma0.005
Sr-are0.588
Sr-atad50.029
Sr-hse0.247
Sr-mmp0.368
Sr-p530.584
Vol375.961
Dense0.931
Flex0.273
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		3
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.637
Synth2.005
Fsp30.409
Mce-1846.452
Natural product-likeness-1.174
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskAccepted
GoldentriangleAccepted