General Information
ZINC ID/ Molecule Name ZINC000072107442
Molecular Weight (Da) 409
SMILES CCCCCOc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12
Molecular Formula C25N2O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000072107442
Molar Refractivity 115.849
HBA 3
HBD 2
Rotatable Bonds 7
Heavy Atoms 30
LogP 4.742
Activity (Ki) in nM 60.256
Polar Surface Area (PSA) 71.19
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000072107442
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 binding0.93787556
Pharmacokinetic Properties
Number of aromatic heavy atoms10
Fraction csp30.6
Ilogp3.42
Xlogp35.48
Wlogp4.8
Mlogp3.07
Silicos-it log p5.47
Consensus log p4.45
Esol log s-5.54
Esol solubility (mg/ml)0.00117
Esol solubility (mol/l)0.00000286
Esol classModerately
Ali log s-6.73
Ali solubility (mg/ml)0.0000756
Ali solubility (mol/l)0.00000018
Ali classPoorly sol
Silicos-it logsw-7.33
Silicos-it solubility (mg/ml)0.0000189
Silicos-it solubility (mol/l)4.62E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.9
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility5.3
Pharmacokinetic Properties
Logs-5.37
Logd4.343
Logp5.468
F (20%)0.004
F (30%)0.012
Mdck3.26E-05
Ppb0.9591
Vdss0.536
Fu0.0207
Cyp1a2-inh0.317
Cyp1a2-sub0.158
Cyp2c19-inh0.889
Cyp2c19-sub0.067
Cl2.155
T120.033
H-ht0.506
Dili0.129
Roa0.084
Fdamdd0.286
Skinsen0.4
Ec0.003
Ei0.022
Respiratory0.513
Bcf1.991
Igc504.778
Lc505.769
Lc50dm6.269
Nr-ar0.001
Nr-ar-lbd0.002
Nr-ahr0.953
Nr-aromatase0.924
Nr-er0.229
Nr-er-lbd0.004
Nr-ppar-gamma0.142
Sr-are0.79
Sr-atad50.009
Sr-hse0.946
Sr-mmp0.797
Sr-p530.899
Vol430.719
Dense0.948
Flex0.32
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.647
Synth3.677
Fsp30.6
Mce-1867.5
Natural product-likeness-0.51
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted