General Information
ZINC ID/ Molecule Name ZINC000095554470
Molecular Weight (Da) 427
SMILES CCCCCn1cc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C
Molecular Formula C27N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000095554470
Molar Refractivity 124.074
HBA 2
HBD 1
Rotatable Bonds 8
Heavy Atoms 31
LogP 6.454
Activity (Ki) in nM 8.913
Polar Surface Area (PSA) 51.1
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000095554470
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 binding0.75389671
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.78
Ilogp4.07
Xlogp37.13
Wlogp5.67
Mlogp3.97
Silicos-it log p5.88
Consensus log p5.34
Esol log s-6.53
Esol solubility (mg/ml)0.000127
Esol solubility (mol/l)0.00000029
Esol classPoorly sol
Ali log s-8.02
Ali solubility (mg/ml)0.00000405
Ali solubility (mol/l)9.48E-09
Ali classPoorly sol
Silicos-it logsw-6.72
Silicos-it solubility (mg/ml)0.0000807
Silicos-it solubility (mol/l)0.00000018
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.84
Lipinski number of violations0
Ghose number of violations2
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 accessibility5.86
Pharmacokinetic Properties
Logs-6.688
Logd4.774
Logp6.057
F (20%)0.546
F (30%)0.878
Mdck1.11E-05
Ppb0.9239
Vdss1.035
Fu0.0336
Cyp1a2-inh0.086
Cyp1a2-sub0.78
Cyp2c19-inh0.752
Cyp2c19-sub0.239
Cl2.815
T120.019
H-ht0.597
Dili0.198
Roa0.053
Fdamdd0.75
Skinsen0.026
Ec0.003
Ei0.011
Respiratory0.216
Bcf3.262
Igc504.791
Lc505.808
Lc50dm6.555
Nr-ar0.002
Nr-ar-lbd0.002
Nr-ahr0.018
Nr-aromatase0.965
Nr-er0.149
Nr-er-lbd0.009
Nr-ppar-gamma0.029
Sr-are0.715
Sr-atad50.001
Sr-hse0.607
Sr-mmp0.9
Sr-p530.266
Vol470.35
Dense0.906
Flex0.45
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity0
Toxicophores1
Qed0.571
Synth4.43
Fsp30.778
Mce-1892.25
Natural product-likeness-0.532
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted