General Information
ZINC ID/ Molecule Name ZINC000042989640
Molecular Weight (Da) 343
SMILES CCCn1cc(C(=O)c2cccc3cc(OC)ccc23)c2ccccc21
Molecular Formula C23N1O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000042989640
Molar Refractivity 102.683
HBA 2
HBD 0
Rotatable Bonds 5
Heavy Atoms 26
LogP 5.271
Activity (Ki) in nM 138.038
Polar Surface Area (PSA) 31.23
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000042989640
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 binding1.073
Pharmacokinetic Properties
Number of aromatic heavy atoms19
Fraction csp30.17
Ilogp3.58
Xlogp35.39
Wlogp5.44
Mlogp3.36
Silicos-it log p5.26
Consensus log p4.61
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 accessibility2.38
Pharmacokinetic Properties
Logs-7.097
Logd4.377
Logp5.588
F (20%)0.427
F (30%)0.979
Mdck1.51E-05
Ppb0.9906
Vdss0.999
Fu0.0058
Cyp1a2-inh0.82
Cyp1a2-sub0.72
Cyp2c19-inh0.774
Cyp2c19-sub0.066
Cl6.974
T120.025
H-ht0.172
Dili0.933
Roa0.095
Fdamdd0.836
Skinsen0.247
Ec0.003
Ei0.93
Respiratory0.277
Bcf2.24
Igc505.201
Lc506.223
Lc50dm6.713
Nr-ar0.33
Nr-ar-lbd0.012
Nr-ahr0.813
Nr-aromatase0.86
Nr-er0.811
Nr-er-lbd0.776
Nr-ppar-gamma0.003
Sr-are0.889
Sr-atad50.808
Sr-hse0.014
Sr-mmp0.81
Sr-p530.627
Vol374.351
Dense0.917
Flex0.227
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		4
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity0
Toxicophores3
Qed0.452
Synth2.039
Fsp30.174
Mce-1821
Natural product-likeness-0.911
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted