General Information
ZINC ID/ Molecule Name ZINC000095592721
Molecular Weight (Da) 339
SMILES CCO[C@H]1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
Molecular Formula C22N1O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000095592721
Molar Refractivity 98.663
HBA 2
HBD 0
Rotatable Bonds 3
Heavy Atoms 25
LogP 3.774
Activity (Ki) in nM 5011.87
Polar Surface Area (PSA) 29.54
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000095592721
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 binding0.80353212
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.68
Ilogp3.63
Xlogp34.04
Wlogp4.01
Mlogp3.87
Silicos-it log p3.9
Consensus log p3.89
Esol log s-4.4
Esol solubility (mg/ml)0.0134
Esol solubility (mol/l)0.0000395
Esol classModerately
Ali log s-4.36
Ali solubility (mg/ml)0.0147
Ali solubility (mol/l)0.0000433
Ali classModerately
Silicos-it logsw-4.85
Silicos-it solubility (mg/ml)0.00483
Silicos-it solubility (mol/l)0.0000142
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.5
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 violations1
Synthetic accessibility5.14
Pharmacokinetic Properties
Logs-5.287
Logd4.123
Logp4.894
F (20%)0.003
F (30%)0.024
Mdck-
Ppb73.41%
Vdss1.411
Fu11.52%
Cyp1a2-inh0.062
Cyp1a2-sub0.778
Cyp2c19-inh0.758
Cyp2c19-sub0.905
Cl3.451
T120.02
H-ht0.49
Dili0.21
Roa0.677
Fdamdd0.681
Skinsen0.131
Ec0.003
Ei0.013
Respiratory0.428
Bcf3.368
Igc504.309
Lc505.439
Lc50dm6.254
Nr-ar0.015
Nr-ar-lbd0.011
Nr-ahr0.59
Nr-aromatase0.845
Nr-er0.328
Nr-er-lbd0.033
Nr-ppar-gamma0.053
Sr-are0.631
Sr-atad50.005
Sr-hse0.265
Sr-mmp0.832
Sr-p530.608
Vol364.317
Dense0.931
Flex0.167
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		1
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores2
Qed0.797
Synth4.199
Fsp30.682
Mce-1896.27
Natural product-likeness-0.377
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted