General Information
ZINC ID/ Molecule Name ZINC000059050422
Molecular Weight (Da) 452
SMILES CN(CCCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
Molecular Formula C27N3O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000059050422
Molar Refractivity 128.275
HBA 3
HBD 1
Rotatable Bonds 7
Heavy Atoms 33
LogP 3.342
Activity (Ki) in nM 7.0795
Polar Surface Area (PSA) 63.57
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000059050422
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 binding0.656
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.63
Ilogp3.83
Xlogp33.16
Wlogp3.78
Mlogp2.84
Silicos-it log p4.29
Consensus log p3.58
Esol log s-4.24
Esol solubility (mg/ml)0.0261
Esol solubility (mol/l)0.0000577
Esol classModerately
Ali log s-4.17
Ali solubility (mg/ml)0.0309
Ali solubility (mol/l)0.0000683
Ali classModerately
Silicos-it logsw-5.98
Silicos-it solubility (mg/ml)0.000471
Silicos-it solubility (mol/l)0.00000104
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.81
Lipinski number of violations0
Ghose number of violations1
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts1
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility4.09
Pharmacokinetic Properties
Logs-4.164
Logd2.632
Logp2.78
F (20%)0.254
F (30%)0.99
Mdck-
Ppb53.99%
Vdss1.609
Fu13.47%
Cyp1a2-inh0.101
Cyp1a2-sub0.814
Cyp2c19-inh0.663
Cyp2c19-sub0.571
Cl4.969
T120.26
H-ht0.895
Dili0.241
Roa0.981
Fdamdd0.886
Skinsen0.304
Ec0.003
Ei0.01
Respiratory0.028
Bcf0.459
Igc502.537
Lc503.296
Lc50dm5.251
Nr-ar0.186
Nr-ar-lbd0.003
Nr-ahr0.191
Nr-aromatase0.08
Nr-er0.418
Nr-er-lbd0.032
Nr-ppar-gamma0.179
Sr-are0.459
Sr-atad50.005
Sr-hse0.035
Sr-mmp0.289
Sr-p530.021
Vol476.308
Dense0.947
Flex0.346
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity-
Toxicophores3
Qed0.696
Synth3.224
Fsp30.63
Mce-1895.727
Natural product-likeness-0.876
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted