General Information
ZINC ID/ Molecule Name ZINC000028127274
Molecular Weight (Da) 359
SMILES Cn1c(C(=O)NC2CCCCC2)nc(-c2ccccc2)c1-c1ccccc1
Molecular Formula C23N3O1
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028127274
Molar Refractivity 106.471
HBA 2
HBD 1
Rotatable Bonds 4
Heavy Atoms 27
LogP 5.108
Activity (Ki) in nM 1819.7
Polar Surface Area (PSA) 46.92
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028127274
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 binding1.08621919
Pharmacokinetic Properties
Number of aromatic heavy atoms17
Fraction csp30.3
Ilogp3.2
Xlogp34.76
Wlogp4.82
Mlogp3.2
Silicos-it log p4.28
Consensus log p4.05
Esol log s-5.2
Esol solubility (mg/ml)0.00225
Esol solubility (mol/l)0.00000626
Esol classModerately
Ali log s-5.48
Ali solubility (mg/ml)0.0012
Ali solubility (mol/l)0.00000334
Ali classModerately
Silicos-it logsw-7.22
Silicos-it solubility (mg/ml)0.0000216
Silicos-it solubility (mol/l)0.00000006
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.11
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.12
Pharmacokinetic Properties
Logs-5.285
Logd4.463
Logp4.986
F (20%)0.549
F (30%)0.274
Mdck-
Ppb97.64%
Vdss1.816
Fu0.61%
Cyp1a2-inh0.875
Cyp1a2-sub0.215
Cyp2c19-inh0.947
Cyp2c19-sub0.063
Cl7.423
T120.085
H-ht0.693
Dili0.925
Roa0.17
Fdamdd0.341
Skinsen0.105
Ec0.003
Ei0.039
Respiratory0.622
Bcf0.969
Igc504.559
Lc505.467
Lc50dm5.584
Nr-ar0.003
Nr-ar-lbd0.025
Nr-ahr0.374
Nr-aromatase0.327
Nr-er0.498
Nr-er-lbd0.006
Nr-ppar-gamma0.921
Sr-are0.588
Sr-atad50.028
Sr-hse0.27
Sr-mmp0.832
Sr-p530.85
Vol390.191
Dense0.921
Flex0.208
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity-
Toxicophores1
Qed0.726
Synth2.143
Fsp30.304
Mce-1848
Natural product-likeness-0.76
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted