General Information
ZINC ID/ Molecule Name ZINC000253870070
Molecular Weight (Da) 335
SMILES Cc1nc(C(=O)N[C@@H]2[C@@H]3C[C@@H]4C[C@H](C3)C[C@H]42)c(C)n1-c1ccccc1
Molecular Formula C21N3O1
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000253870070
Molar Refractivity 96.521
HBA 2
HBD 1
Rotatable Bonds 3
Heavy Atoms 25
LogP 3.298
Activity (Ki) in nM 7.943
Polar Surface Area (PSA) 46.92
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000253870070
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 binding0.75474047
Pharmacokinetic Properties
Number of aromatic heavy atoms11
Fraction csp30.52
Ilogp0
Xlogp34.11
Wlogp3.65
Mlogp3.27
Silicos-it log p3.12
Consensus log p2.83
Esol log s-4.57
Esol solubility (mg/ml)0.00902
Esol solubility (mol/l)0.0000269
Esol classModerately
Ali log s-4.8
Ali solubility (mg/ml)0.0053
Ali solubility (mol/l)0.0000158
Ali classModerately
Silicos-it logsw-5.01
Silicos-it solubility (mg/ml)0.00329
Silicos-it solubility (mol/l)0.00000979
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.43
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 violations1
Synthetic accessibility4.87
Pharmacokinetic Properties
Logs-3.979
Logd4.517
Logp3.981
F (20%)0.035
F (30%)0.326
Mdck7.85E-06
Ppb0.5711
Vdss0.836
Fu0.2589
Cyp1a2-inh0.439
Cyp1a2-sub0.184
Cyp2c19-inh0.351
Cyp2c19-sub0.857
Cl5.899
T120.637
H-ht0.495
Dili0.908
Roa0.25
Fdamdd0.414
Skinsen0.295
Ec0.003
Ei0.038
Respiratory0.213
Bcf0.717
Igc503.28
Lc504.469
Lc50dm3.745
Nr-ar0.02
Nr-ar-lbd0.005
Nr-ahr0.188
Nr-aromatase0.034
Nr-er0.471
Nr-er-lbd0.011
Nr-ppar-gamma0.012
Sr-are0.136
Sr-atad50.01
Sr-hse0.047
Sr-mmp0.272
Sr-p530.125
Vol354.952
Dense0.944
Flex0.174
Nstereo5
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.93
Synth4.774
Fsp30.524
Mce-1892.625
Natural product-likeness-0.794
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskAccepted
GoldentriangleAccepted