General Information
ZINC ID/ Molecule Name ZINC000028822109
Molecular Weight (Da) 354
SMILES CNC(=O)CCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
Molecular Formula C23N1O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028822109
Molar Refractivity 108.425
HBA 2
HBD 2
Rotatable Bonds 7
Heavy Atoms 26
LogP 5.579
Activity (Ki) in nM 95.4993
Polar Surface Area (PSA) 49.33
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028822109
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 binding0.95953351
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.43
Ilogp3.97
Xlogp35.75
Wlogp5.26
Mlogp4.23
Silicos-it log p6.06
Consensus log p5.05
Esol log s-5.47
Esol solubility (mg/ml)0.0012
Esol solubility (mol/l)0.00000341
Esol classModerately
Ali log s-6.55
Ali solubility (mg/ml)0.0000987
Ali solubility (mol/l)0.00000027
Ali classPoorly sol
Silicos-it logsw-7.9
Silicos-it solubility (mg/ml)0.00000443
Silicos-it solubility (mol/l)1.25E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.37
Lipinski number of violations1
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 violations3
Synthetic accessibility2.75
Pharmacokinetic Properties
Logs-4.079
Logd4.147
Logp5.749
F (20%)0.945
F (30%)0.674
Mdck-
Ppb98.28%
Vdss0.619
Fu1.51%
Cyp1a2-inh0.508
Cyp1a2-sub0.942
Cyp2c19-inh0.905
Cyp2c19-sub0.186
Cl7.709
T120.295
H-ht0.277
Dili0.043
Roa0.118
Fdamdd0.217
Skinsen0.79
Ec0.003
Ei0.035
Respiratory0.179
Bcf1.203
Igc505.001
Lc505.371
Lc50dm5.485
Nr-ar0.008
Nr-ar-lbd0.004
Nr-ahr0.195
Nr-aromatase0.019
Nr-er0.572
Nr-er-lbd0.006
Nr-ppar-gamma0.053
Sr-are0.62
Sr-atad50.088
Sr-hse0.18
Sr-mmp0.912
Sr-p530.069
Vol399.373
Dense0.884
Flex0.615
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity-
Toxicophores1
Qed0.667
Synth2.381
Fsp30.435
Mce-1816
Natural product-likeness-0.173
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted