General Information
ZINC ID/ Molecule Name ZINC000199944858
Molecular Weight (Da) 399
SMILES CCCCCOc1cc(C(=O)N[C@@H]2CCc3cc(O)c(O)cc3C2)ccc1OC
Molecular Formula C23N1O5
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000199944858
Molar Refractivity 111.272
HBA 5
HBD 3
Rotatable Bonds 8
Heavy Atoms 29
LogP 4.72
Activity (Ki) in nM 18.197
Polar Surface Area (PSA) 88.02
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000199944858
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 binding0.93970483
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.43
Ilogp3.54
Xlogp34.64
Wlogp3.96
Mlogp2.42
Silicos-it log p4.28
Consensus log p3.77
Esol log s-4.95
Esol solubility (mg/ml)4.46E-03
Esol solubility (mol/l)1.12E-05
Esol classModerately
Ali log s-6.21
Ali solubility (mg/ml)2.44E-04
Ali solubility (mol/l)6.10E-07
Ali classPoorly sol
Silicos-it logsw-6.44
Silicos-it solubility (mg/ml)1.45E-04
Silicos-it solubility (mol/l)3.63E-07
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.44
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 alerts1
Brenk number of alerts1
Leadlikeness number of violations3
Synthetic accessibility3.48
Pharmacokinetic Properties
Logs-4.292
Logd3.811
Logp4.612
F (20%)0.827
F (30%)0.935
Mdck2.14E-05
Ppb0.9759
Vdss0.745
Fu0.031
Cyp1a2-inh0.723
Cyp1a2-sub0.803
Cyp2c19-inh0.777
Cyp2c19-sub0.07
Cl7.342
T120.704
H-ht0.477
Dili0.584
Roa0.522
Fdamdd0.844
Skinsen0.871
Ec0.003
Ei0.012
Respiratory0.121
Bcf0.875
Igc504.917
Lc505.334
Lc50dm5.538
Nr-ar0.602
Nr-ar-lbd0.118
Nr-ahr0.855
Nr-aromatase0.789
Nr-er0.598
Nr-er-lbd0.42
Nr-ppar-gamma0.826
Sr-are0.728
Sr-atad50.27
Sr-hse0.86
Sr-mmp0.893
Sr-p530.835
Vol417.187
Dense0.957
Flex18
Nstereo0.5
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity6
Toxicophores0
Qed2
Synth0.462
Fsp32.701
Mce-180.435
Natural product-likeness58.364
Alarm nmr-0.201
Bms3
Chelating0
Pfizer6
GskAccepted
GoldentriangleRejected