General Information
ZINC ID/ Molecule Name ZINC000028955198
Molecular Weight (Da) 442
SMILES CC1CCN(C(=O)c2ccc3c(c2)c2c(n3Cc3ccccc3)CN(C3CCCC3)C2)CC1
Molecular Formula C29N3O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028955198
Molar Refractivity 132.736
HBA 1
HBD 0
Rotatable Bonds 4
Heavy Atoms 33
LogP 5.713
Activity (Ki) in nM 107.152
Polar Surface Area (PSA) 28.48
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028955198
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 binding0.94406235
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.48
Ilogp4.45
Xlogp35.05
Wlogp4.75
Mlogp4.32
Silicos-it log p4.96
Consensus log p4.71
Esol log s-5.77
Esol solubility (mg/ml)0.000757
Esol solubility (mol/l)0.00000171
Esol classModerately
Ali log s-5.39
Ali solubility (mg/ml)0.0018
Ali solubility (mol/l)0.00000408
Ali classModerately
Silicos-it logsw-7.14
Silicos-it solubility (mg/ml)0.0000321
Silicos-it solubility (mol/l)7.28E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.41
Lipinski number of violations1
Ghose number of violations1
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts1
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility4.19
Pharmacokinetic Properties
Logs-4.698
Logd4.487
Logp5.26
F (20%)0.013
F (30%)0.007
Mdck1.20E-05
Ppb0.9548
Vdss2.219
Fu0.0159
Cyp1a2-inh0.122
Cyp1a2-sub0.778
Cyp2c19-inh0.84
Cyp2c19-sub0.071
Cl5.466
T120.068
H-ht0.981
Dili0.884
Roa0.75
Fdamdd0.905
Skinsen0.274
Ec0.003
Ei0.009
Respiratory0.571
Bcf1.918
Igc505.024
Lc505.471
Lc50dm5
Nr-ar0.381
Nr-ar-lbd0.004
Nr-ahr0.55
Nr-aromatase0.548
Nr-er0.186
Nr-er-lbd0.371
Nr-ppar-gamma0.017
Sr-are0.445
Sr-atad50.007
Sr-hse0.383
Sr-mmp0.315
Sr-p530.26
Vol479.49
Dense0.92
Flex0.156
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.51
Synth2.467
Fsp30.483
Mce-1876.744
Natural product-likeness-0.922
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted