General Information
ZINC ID/ Molecule Name ZINC000101673101
Molecular Weight (Da) 400
SMILES COC(=O)c1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1
Molecular Formula C25N2O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000101673101
Molar Refractivity 116.047
HBA 3
HBD 0
Rotatable Bonds 5
Heavy Atoms 30
LogP 3.676
Activity (Ki) in nM 588.844
Polar Surface Area (PSA) 51.54
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000101673101
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 binding0.92279017
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.28
Ilogp3.57
Xlogp34.21
Wlogp3.62
Mlogp2.95
Silicos-it log p4.13
Consensus log p3.7
Esol log s-5.02
Esol solubility (mg/ml)0.00387
Esol solubility (mol/l)0.00000966
Esol classModerately
Ali log s-5
Ali solubility (mg/ml)0.00398
Ali solubility (mol/l)0.00000995
Ali classModerately
Silicos-it logsw-6.34
Silicos-it solubility (mg/ml)0.000183
Silicos-it solubility (mol/l)0.00000045
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 alerts1
Leadlikeness number of violations2
Synthetic accessibility4.55
Pharmacokinetic Properties
Logs-6.398
Logd3.958
Logp4.503
F (20%)0.015
F (30%)0.021
Mdck2.09E-05
Ppb0.979
Vdss1.421
Fu0.0079
Cyp1a2-inh0.382
Cyp1a2-sub0.889
Cyp2c19-inh0.923
Cyp2c19-sub0.195
Cl7.522
T120.073
H-ht0.96
Dili0.818
Roa0.798
Fdamdd0.823
Skinsen0.278
Ec0.003
Ei0.012
Respiratory0.148
Bcf0.788
Igc504.19
Lc504.437
Lc50dm5.284
Nr-ar0.014
Nr-ar-lbd0.015
Nr-ahr0.805
Nr-aromatase0.815
Nr-er0.187
Nr-er-lbd0.018
Nr-ppar-gamma0.009
Sr-are0.765
Sr-atad50.095
Sr-hse0.383
Sr-mmp0.087
Sr-p530.495
Vol420.173
Dense0.952
Flex0.179
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization2
Acute aquatic toxicity2
Toxicophores3
Qed0.489
Synth3.093
Fsp30.28
Mce-1860.125
Natural product-likeness-0.826
Alarm nmr1
Bms0
Chelating0
Pfizer2
GskRejected
GoldentriangleAccepted