General Information
ZINC ID/ Molecule Name ZINC000013676038
Molecular Weight (Da) 418
SMILES CCCCCCc1ccc(OCCCCCCCCCCC(=O)NC2CC2)cc1O
Molecular Formula C26N1O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013676038
Molar Refractivity 123.936
HBA 3
HBD 2
Rotatable Bonds 18
Heavy Atoms 30
LogP 7.626
Activity (Ki) in nM 346.737
Polar Surface Area (PSA) 58.56
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013676038
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 binding1.09281063
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.73
Ilogp5.35
Xlogp38.08
Wlogp6.62
Mlogp4.13
Silicos-it log p7.49
Consensus log p6.33
Esol log s-6.41
Esol solubility (mg/ml)1.61E-04
Esol solubility (mol/l)3.86E-07
Esol classPoorly sol
Ali log s-9.17
Ali solubility (mg/ml)2.85E-07
Ali solubility (mol/l)6.83E-10
Ali classPoorly sol
Silicos-it logsw-8.53
Silicos-it solubility (mg/ml)1.24E-06
Silicos-it solubility (mol/l)2.96E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.11
Lipinski number of violations0
Ghose number of violations2
Veber number of violations1
Egan number of violations1
Muegge number of violations2
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility3.42
Pharmacokinetic Properties
Logs-4.326
Logd4.655
Logp7.495
F (20%)0.959
F (30%)1
Mdck1.70E-05
Ppb0.9813
Vdss1.371
Fu0.009
Cyp1a2-inh0.176
Cyp1a2-sub0.231
Cyp2c19-inh0.576
Cyp2c19-sub0.067
Cl6.309
T120.229
H-ht0.317
Dili0.107
Roa0.252
Fdamdd0.135
Skinsen0.95
Ec0.003
Ei0.039
Respiratory0.458
Bcf1.066
Igc505.491
Lc504.314
Lc50dm5.512
Nr-ar0.179
Nr-ar-lbd0.004
Nr-ahr0.565
Nr-aromatase0.575
Nr-er0.463
Nr-er-lbd0.02
Nr-ppar-gamma0.951
Sr-are0.737
Sr-atad50.04
Sr-hse0.699
Sr-mmp0.937
Sr-p530.342
Vol467.961
Dense0.892
Flex10
Nstereo1.9
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity1
Toxicophores0
Qed2
Synth0.262
Fsp32.194
Mce-180.731
Natural product-likeness23.467
Alarm nmr-0.223
Bms1
Chelating1
Pfizer1
GskRejected
GoldentriangleRejected