General Information
ZINC ID/ Molecule Name ZINC000045259960
Molecular Weight (Da) 357
SMILES Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1N1CCOCC1
Molecular Formula C22N2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045259960
Molar Refractivity 104.979
HBA 2
HBD 1
Rotatable Bonds 3
Heavy Atoms 26
LogP 3.843
Activity (Ki) in nM 301.995
Polar Surface Area (PSA) 41.57
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045259960
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 binding0.79922241
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.68
Ilogp3.09
Xlogp34.28
Wlogp3.4
Mlogp3.29
Silicos-it log p4.08
Consensus log p3.63
Esol log s-4.65
Esol solubility (mg/ml)0.00792
Esol solubility (mol/l)0.0000222
Esol classModerately
Ali log s-4.87
Ali solubility (mg/ml)0.00486
Ali solubility (mol/l)0.0000136
Ali classModerately
Silicos-it logsw-5.54
Silicos-it solubility (mg/ml)0.00102
Silicos-it solubility (mol/l)0.00000286
Silicos-it classModerately 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 alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility4.4
Pharmacokinetic Properties
Logs-5.425
Logd3.842
Logp4.618
F (20%)0.007
F (30%)0.617
Mdck2.03E-05
Ppb0.8903
Vdss0.819
Fu0.1447
Cyp1a2-inh0.106
Cyp1a2-sub0.495
Cyp2c19-inh0.79
Cyp2c19-sub0.821
Cl4.738
T120.165
H-ht0.385
Dili0.15
Roa0.186
Fdamdd0.772
Skinsen0.462
Ec0.003
Ei0.016
Respiratory0.064
Bcf1.031
Igc504.08
Lc504.604
Lc50dm5.763
Nr-ar0.139
Nr-ar-lbd0.004
Nr-ahr0.07
Nr-aromatase0.475
Nr-er0.197
Nr-er-lbd0.022
Nr-ppar-gamma0.02
Sr-are0.38
Sr-atad50.009
Sr-hse0.035
Sr-mmp0.405
Sr-p530.175
Vol383.87
Dense0.928
Flex0.19
Nstereo3
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity0
Toxicophores1
Qed0.896
Synth4.085
Fsp30.682
Mce-1889.865
Natural product-likeness-0.306
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted