General Information
ZINC ID/ Molecule Name ZINC000013742503
Molecular Weight (Da) 378
SMILES COc1ccccc1C(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12
Molecular Formula C23N2O3
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013742503
Molar Refractivity 108.954
HBA 3
HBD 0
Rotatable Bonds 6
Heavy Atoms 28
LogP 3.599
Activity (Ki) in nM 794.328
Polar Surface Area (PSA) 43.7
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013742503
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 binding0.92299747
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.35
Ilogp3.62
Xlogp33.31
Wlogp3.14
Mlogp1.87
Silicos-it log p4.16
Consensus log p3.22
Esol log s-4.27
Esol solubility (mg/ml)0.0202
Esol solubility (mol/l)0.0000534
Esol classModerately
Ali log s-3.9
Ali solubility (mg/ml)0.0472
Ali solubility (mol/l)0.000125
Ali classSoluble
Silicos-it logsw-6.37
Silicos-it solubility (mg/ml)0.00016
Silicos-it solubility (mol/l)0.00000042
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.26
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 accessibility3.05
Pharmacokinetic Properties
Logs-3.893
Logd3.335
Logp3.365
F (20%)0.013
F (30%)0.226
Mdck-
Ppb94.98%
Vdss1.53
Fu2.31%
Cyp1a2-inh0.705
Cyp1a2-sub0.617
Cyp2c19-inh0.645
Cyp2c19-sub0.7
Cl9.354
T120.034
H-ht0.407
Dili0.808
Roa0.588
Fdamdd0.039
Skinsen0.105
Ec0.003
Ei0.023
Respiratory0.475
Bcf1.824
Igc504.023
Lc505.503
Lc50dm5.632
Nr-ar0.052
Nr-ar-lbd0.018
Nr-ahr0.798
Nr-aromatase0.048
Nr-er0.25
Nr-er-lbd0.03
Nr-ppar-gamma0.004
Sr-are0.41
Sr-atad50.018
Sr-hse0.004
Sr-mmp0.074
Sr-p530.2
Vol399.411
Dense0.947
Flex0.261
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores3
Qed0.616
Synth2.171
Fsp30.348
Mce-1847.419
Natural product-likeness-1.089
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskAccepted
GoldentriangleAccepted