General Information
ZINC ID/ Molecule Name ZINC000096938357
Molecular Weight (Da) 335
SMILES CCCCCn1c2ccccc2c2cc(CN3CCCCC3)ccc21
Molecular Formula C23N2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096938357
Molar Refractivity 105.159
HBA 0
HBD 0
Rotatable Bonds 6
Heavy Atoms 25
LogP 6.214
Activity (Ki) in nM 371.535
Polar Surface Area (PSA) 8.17
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096938357
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 binding1.05340492
Pharmacokinetic Properties
Number of aromatic heavy atoms13
Fraction csp30.48
Ilogp4.34
Xlogp35.75
Wlogp5.44
Mlogp4.54
Silicos-it log p5.44
Consensus log p5.1
Esol log s-5.53
Esol solubility (mg/ml)0.000998
Esol solubility (mol/l)0.00000298
Esol classModerately
Ali log s-5.69
Ali solubility (mg/ml)0.000684
Ali solubility (mol/l)0.00000204
Ali classModerately
Silicos-it logsw-7.24
Silicos-it solubility (mg/ml)0.0000193
Silicos-it solubility (mol/l)5.77E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.26
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 violations1
Synthetic accessibility2.23
Pharmacokinetic Properties
Logs-5.651
Logd4.517
Logp6.043
F (20%)0.611
F (30%)0.726
Mdck9.79E-06
Ppb0.9517
Vdss2.949
Fu0.018
Cyp1a2-inh0.522
Cyp1a2-sub0.73
Cyp2c19-inh0.619
Cyp2c19-sub0.27
Cl9.1
T120.021
H-ht0.56
Dili0.881
Roa0.306
Fdamdd0.92
Skinsen0.772
Ec0.003
Ei0.047
Respiratory0.489
Bcf1.802
Igc505.199
Lc506.207
Lc50dm5.856
Nr-ar0.389
Nr-ar-lbd0.003
Nr-ahr0.366
Nr-aromatase0.777
Nr-er0.295
Nr-er-lbd0.015
Nr-ppar-gamma0.007
Sr-are0.655
Sr-atad50.023
Sr-hse0.671
Sr-mmp0.369
Sr-p530.759
Vol378.313
Dense0.884
Flex0.286
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		3
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity1
Toxicophores2
Qed0.504
Synth1.95
Fsp30.478
Mce-1843.588
Natural product-likeness-1.022
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted