General Information
ZINC ID/ Molecule Name ZINC000035787233
Molecular Weight (Da) 299
SMILES COCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
Molecular Formula C19N1O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000035787233
Molar Refractivity 86.815
HBA 2
HBD 0
Rotatable Bonds 5
Heavy Atoms 22
LogP 3.385
Activity (Ki) in nM 3.09
Polar Surface Area (PSA) 31.23
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000035787233
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		-
Biodegradation0
Glucocorticoid receptor binding+
Thyroid receptor binding-
Androgen receptor binding+
Plasma protein binding0.89234054
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.53
Ilogp3.4
Xlogp33.86
Wlogp4.15
Mlogp2.63
Silicos-it log p4.23
Consensus log p3.66
Esol log s-4.1
Esol solubility (mg/ml)0.0237
Esol solubility (mol/l)0.0000793
Esol classModerately
Ali log s-4.21
Ali solubility (mg/ml)0.0184
Ali solubility (mol/l)0.0000613
Ali classModerately
Silicos-it logsw-5.46
Silicos-it solubility (mg/ml)0.00104
Silicos-it solubility (mol/l)0.00000348
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.39
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 accessibility2.56
Pharmacokinetic Properties
Logs-5.609
Logd3.679
Logp4.297
F (20%)0.395
F (30%)0.352
Mdck1.95E-05
Ppb0.8846
Vdss1.334
Fu0.1075
Cyp1a2-inh0.226
Cyp1a2-sub0.529
Cyp2c19-inh0.75
Cyp2c19-sub0.807
Cl3.871
T120.057
H-ht0.108
Dili0.798
Roa0.277
Fdamdd0.417
Skinsen0.114
Ec0.004
Ei0.299
Respiratory0.899
Bcf1.884
Igc504.453
Lc505.725
Lc50dm6.229
Nr-ar0.009
Nr-ar-lbd0.004
Nr-ahr0.062
Nr-aromatase0.87
Nr-er0.272
Nr-er-lbd0.642
Nr-ppar-gamma0.003
Sr-are0.19
Sr-atad50.004
Sr-hse0.051
Sr-mmp0.315
Sr-p530.014
Vol326.906
Dense0.915
Flex0.357
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity0
Toxicophores3
Qed0.777
Synth2.433
Fsp30.526
Mce-1846.345
Natural product-likeness-0.768
Alarm nmr0
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted