General Information
ZINC ID/ Molecule Name ZINC000058592901
Molecular Weight (Da) 394
SMILES CCCCCC1=NN(C(=O)NC2C3CC4CC(C3)CC2C4)C[C@@H]1c1ccccc1
Molecular Formula C25N3O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000058592901
Molar Refractivity 116.675
HBA 2
HBD 1
Rotatable Bonds 6
Heavy Atoms 29
LogP 5.828
Activity (Ki) in nM 6.31
Polar Surface Area (PSA) 44.7
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000058592901
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 binding0.761
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.68
Ilogp4.43
Xlogp35.34
Wlogp4.79
Mlogp4.92
Silicos-it log p4.53
Consensus log p4.8
Esol log s-5.27
Esol solubility (mg/ml)0.00212
Esol solubility (mol/l)0.00000538
Esol classModerately
Ali log s-6.03
Ali solubility (mg/ml)0.000366
Ali solubility (mol/l)0.00000093
Ali classPoorly sol
Silicos-it logsw-5.92
Silicos-it solubility (mg/ml)0.000476
Silicos-it solubility (mol/l)0.00000121
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-4.91
Lipinski number of violations1
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations3
Synthetic accessibility6.46
Pharmacokinetic Properties
Logs-6.697
Logd5.083
Logp6.143
F (20%)0.007
F (30%)0.008
Mdck3.10E-05
Ppb0.9254
Vdss1.272
Fu0.0138
Cyp1a2-inh0.069
Cyp1a2-sub0.121
Cyp2c19-inh0.939
Cyp2c19-sub0.707
Cl2.933
T120.025
H-ht0.505
Dili0.675
Roa0.092
Fdamdd0.017
Skinsen0.034
Ec0.003
Ei0.008
Respiratory0.92
Bcf2.782
Igc504.973
Lc506.367
Lc50dm6.416
Nr-ar0
Nr-ar-lbd0.002
Nr-ahr0.048
Nr-aromatase0.147
Nr-er0.354
Nr-er-lbd0.113
Nr-ppar-gamma0.03
Sr-are0.113
Sr-atad50.001
Sr-hse0.714
Sr-mmp0.94
Sr-p530.04
Vol426.772
Dense0.922
Flex0.333
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.632
Synth4.346
Fsp30.68
Mce-1889.286
Natural product-likeness-0.229
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected