General Information
ZINC ID/ Molecule Name ZINC000043203465
Molecular Weight (Da) 394
SMILES CCCCCN1N=C(C(=O)NC2C3CC4CC(C3)CC2C4)C[C@H]1c1ccccc1
Molecular Formula C25N3O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000043203465
Molar Refractivity 116.604
HBA 2
HBD 1
Rotatable Bonds 7
Heavy Atoms 29
LogP 5.075
Activity (Ki) in nM 7.9433
Polar Surface Area (PSA) 44.7
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000043203465
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 binding0.661
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.68
Ilogp4.2
Xlogp35.37
Wlogp3.83
Mlogp4.11
Silicos-it log p4.53
Consensus log p4.41
Esol log s-5.29
Esol solubility (mg/ml)0.00203
Esol solubility (mol/l)0.00000515
Esol classModerately
Ali log s-6.06
Ali solubility (mg/ml)0.000341
Ali solubility (mol/l)0.00000086
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)-4.89
Lipinski number of violations0
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 accessibility6.34
Pharmacokinetic Properties
Logs-5.767
Logd5.065
Logp5.468
F (20%)0.011
F (30%)0.043
Mdck-
Ppb95.82%
Vdss1.512
Fu1.58%
Cyp1a2-inh0.064
Cyp1a2-sub0.244
Cyp2c19-inh0.841
Cyp2c19-sub0.071
Cl6.419
T120.015
H-ht0.042
Dili0.105
Roa0.151
Fdamdd0.04
Skinsen0.021
Ec0.003
Ei0.009
Respiratory0.551
Bcf3.532
Igc505.086
Lc506.166
Lc50dm6.307
Nr-ar0.001
Nr-ar-lbd0.002
Nr-ahr0.006
Nr-aromatase0.78
Nr-er0.311
Nr-er-lbd0.041
Nr-ppar-gamma0.001
Sr-are0.182
Sr-atad50.003
Sr-hse0.164
Sr-mmp0.867
Sr-p530.006
Vol426.772
Dense0.922
Flex0.348
Nstereo1
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity-
Toxicophores2
Qed0.482
Synth4.368
Fsp30.64
Mce-1887.195
Natural product-likeness-0.561
Alarm nmr0
Bms1
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected