General Information
ZINC ID/ Molecule Name ZINC000013742566
Molecular Weight (Da) 413
SMILES Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1[C@H](C)CN1CCOCC1
Molecular Formula C27N2O2
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013742566
Molar Refractivity 123.359
HBA 2
HBD 0
Rotatable Bonds 5
Heavy Atoms 31
LogP 4.901
Activity (Ki) in nM 12.8825
Polar Surface Area (PSA) 34.47
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013742566
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 binding1.01
Pharmacokinetic Properties
Number of aromatic heavy atoms19
Fraction csp30.3
Ilogp4.03
Xlogp34.99
Wlogp4.85
Mlogp3.07
Silicos-it log p5.35
Consensus log p4.46
Esol log s-5.66
Esol solubility (mg/ml)0.000892
Esol solubility (mol/l)0.00000216
Esol classModerately
Ali log s-5.45
Ali solubility (mg/ml)0.00145
Ali solubility (mol/l)0.00000352
Ali classModerately
Silicos-it logsw-7.92
Silicos-it solubility (mg/ml)0.00000491
Silicos-it solubility (mol/l)1.19E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.27
Lipinski number of violations0
Ghose number of violations1
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 accessibility3.62
Pharmacokinetic Properties
Logs-5.674
Logd4.13
Logp5.208
F (20%)0.226
F (30%)0.918
Mdck-
Ppb97.98%
Vdss1.339
Fu0.96%
Cyp1a2-inh0.689
Cyp1a2-sub0.862
Cyp2c19-inh0.845
Cyp2c19-sub0.208
Cl9.125
T120.009
H-ht0.958
Dili0.945
Roa0.073
Fdamdd0.852
Skinsen0.869
Ec0.003
Ei0.03
Respiratory0.702
Bcf2.084
Igc505.013
Lc505.85
Lc50dm6.522
Nr-ar0.028
Nr-ar-lbd0.006
Nr-ahr0.691
Nr-aromatase0.868
Nr-er0.24
Nr-er-lbd0.006
Nr-ppar-gamma0.003
Sr-are0.54
Sr-atad50.01
Sr-hse0.008
Sr-mmp0.405
Sr-p530.35
Vol445.975
Dense0.924
Flex0.179
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		4
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores3
Qed0.421
Synth2.811
Fsp30.296
Mce-1883.943
Natural product-likeness-0.885
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted