General Information
ZINC ID/ Molecule Name ZINC000084616293
Molecular Weight (Da) 405
SMILES COCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
Molecular Formula C22N2O5
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000084616293
Molar Refractivity 108.909
HBA 3
HBD 1
Rotatable Bonds 6
Heavy Atoms 29
LogP 3.764
Activity (Ki) in nM 295.121
Polar Surface Area (PSA) 97.63
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000084616293
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 binding0.65157568
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.68
Ilogp2.6
Xlogp32.76
Wlogp2.67
Mlogp2.03
Silicos-it log p3.35
Consensus log p2.68
Esol log s-3.78
Esol solubility (mg/ml)6.75E-02
Esol solubility (mol/l)1.67E-04
Esol classSoluble
Ali log s-4.47
Ali solubility (mg/ml)1.38E-02
Ali solubility (mol/l)3.42E-05
Ali classModerately
Silicos-it logsw-4.66
Silicos-it solubility (mg/ml)8.87E-03
Silicos-it solubility (mol/l)2.19E-05
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.81
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.56
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations1
Synthetic accessibility3.55
Pharmacokinetic Properties
Logs-3.877
Logd2.408
Logp3.105
F (20%)0.972
F (30%)0.92
Mdck2.60E-05
Ppb0.7297
Vdss0.528
Fu0.1411
Cyp1a2-inh0.057
Cyp1a2-sub0.683
Cyp2c19-inh0.158
Cyp2c19-sub0.433
Cl1.833
T120.301
H-ht0.288
Dili0.716
Roa0.562
Fdamdd0.357
Skinsen0.205
Ec0.003
Ei0.016
Respiratory0.157
Bcf0.451
Igc503.72
Lc504.136
Lc50dm3.84
Nr-ar0.034
Nr-ar-lbd0.004
Nr-ahr0.373
Nr-aromatase0.038
Nr-er0.241
Nr-er-lbd0.009
Nr-ppar-gamma0.712
Sr-are0.421
Sr-atad50.009
Sr-hse0.025
Sr-mmp0.137
Sr-p530.592
Vol416.161
Dense0.971
Flex22
Nstereo0.318
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization2
Acute aquatic toxicity1
Toxicophores0
Qed0
Synth0.76
Fsp32.658
Mce-180.682
Natural product-likeness50.324
Alarm nmr-0.921
Bms0
Chelating0
Pfizer1
GskAccepted
GoldentriangleRejected