General Information
ZINC ID/ Molecule Name ZINC000045300694
Molecular Weight (Da) 332
SMILES CC1(C)C(C(=O)c2cn(Cc3cccnc3)c3ccccc23)C1(C)C
Molecular Formula C22N2O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045300694
Molar Refractivity 98.227
HBA 2
HBD 0
Rotatable Bonds 4
Heavy Atoms 25
LogP 3.948
Activity (Ki) in nM 30.2
Polar Surface Area (PSA) 34.89
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045300694
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 binding1.122
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.36
Ilogp3.15
Xlogp34.33
Wlogp4.95
Mlogp3.06
Silicos-it log p4.87
Consensus log p4.07
Esol log s-4.81
Esol solubility (mg/ml)0.00516
Esol solubility (mol/l)0.0000155
Esol classModerately
Ali log s-4.78
Ali solubility (mg/ml)0.00555
Ali solubility (mol/l)0.0000167
Ali classModerately
Silicos-it logsw-7.05
Silicos-it solubility (mg/ml)0.0000294
Silicos-it solubility (mol/l)8.85E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.25
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 accessibility2.74
Pharmacokinetic Properties
Logs-5.378
Logd3.999
Logp4.648
F (20%)0.191
F (30%)0.015
Mdck3.01E-05
Ppb0.9389
Vdss2.082
Fu0.0605
Cyp1a2-inh0.23
Cyp1a2-sub0.378
Cyp2c19-inh0.913
Cyp2c19-sub0.601
Cl5.26
T120.078
H-ht0.107
Dili0.922
Roa0.685
Fdamdd0.915
Skinsen0.334
Ec0.003
Ei0.128
Respiratory0.918
Bcf2.407
Igc504.747
Lc506.139
Lc50dm6.246
Nr-ar0.014
Nr-ar-lbd0.004
Nr-ahr0.564
Nr-aromatase0.956
Nr-er0.216
Nr-er-lbd0.126
Nr-ppar-gamma0.008
Sr-are0.437
Sr-atad50.003
Sr-hse0.829
Sr-mmp0.604
Sr-p530.01
Vol364.534
Dense0.911
Flex0.2
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity0
Toxicophores3
Qed0.634
Synth2.405
Fsp30.364
Mce-1855
Natural product-likeness-0.857
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted