General Information
ZINC ID/ Molecule Name ZINC000034512284
Molecular Weight (Da) 343
SMILES CCCn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21
Molecular Formula C23N1O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000034512284
Molar Refractivity 102.683
HBA 2
HBD 0
Rotatable Bonds 5
Heavy Atoms 26
LogP 5.271
Activity (Ki) in nM 63.0957
Polar Surface Area (PSA) 31.23
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000034512284
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 binding0.976
Pharmacokinetic Properties
Number of aromatic heavy atoms19
Fraction csp30.17
Ilogp3.73
Xlogp35.39
Wlogp5.44
Mlogp3.36
Silicos-it log p5.26
Consensus log p4.64
Esol log s-5.58
Esol solubility (mg/ml)0.000912
Esol solubility (mol/l)0.00000266
Esol classModerately
Ali log s-5.8
Ali solubility (mg/ml)0.000544
Ali solubility (mol/l)0.00000158
Ali classModerately
Silicos-it logsw-7.89
Silicos-it solubility (mg/ml)0.00000444
Silicos-it solubility (mol/l)1.29E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.57
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations1
Synthetic accessibility2.44
Pharmacokinetic Properties
Logs-7.051
Logd4.353
Logp5.552
F (20%)0.459
F (30%)0.969
Mdck-
Ppb98.35%
Vdss1.04
Fu0.49%
Cyp1a2-inh0.836
Cyp1a2-sub0.781
Cyp2c19-inh0.86
Cyp2c19-sub0.076
Cl6.972
T120.026
H-ht0.105
Dili0.934
Roa0.101
Fdamdd0.412
Skinsen0.151
Ec0.003
Ei0.936
Respiratory0.256
Bcf1.933
Igc505.141
Lc506.248
Lc50dm6.701
Nr-ar0.358
Nr-ar-lbd0.016
Nr-ahr0.83
Nr-aromatase0.859
Nr-er0.711
Nr-er-lbd0.847
Nr-ppar-gamma0.004
Sr-are0.888
Sr-atad50.629
Sr-hse0.038
Sr-mmp0.809
Sr-p530.648
Vol374.351
Dense0.917
Flex0.227
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		4
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity-
Toxicophores3
Qed0.452
Synth2.035
Fsp30.174
Mce-1821
Natural product-likeness-0.785
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted