General Information
ZINC ID/ Molecule Name ZINC000028822137
Molecular Weight (Da) 297
SMILES CCCCCCC(C)(C)c1ccc(-c2cccnc2)c(O)c1
Molecular Formula C20N1O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028822137
Molar Refractivity 92.402
HBA 2
HBD 1
Rotatable Bonds 7
Heavy Atoms 22
LogP 5.612
Activity (Ki) in nM 19.953
Polar Surface Area (PSA) 33.12
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028822137
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 binding1.018
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.45
Ilogp3.7
Xlogp36.5
Wlogp5.7
Mlogp3.73
Silicos-it log p5.64
Consensus log p5.06
Esol log s-5.72
Esol solubility (mg/ml)0.000566
Esol solubility (mol/l)0.0000019
Esol classModerately
Ali log s-6.99
Ali solubility (mg/ml)0.0000303
Ali solubility (mol/l)0.0000001
Ali classPoorly sol
Silicos-it logsw-7.19
Silicos-it solubility (mg/ml)0.0000192
Silicos-it solubility (mol/l)6.44E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.5
Lipinski number of violations0
Ghose number of violations1
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 accessibility2.74
Pharmacokinetic Properties
Logs-3.103
Logd4.628
Logp6.513
F (20%)0.897
F (30%)0.99
Mdck1.36E-05
Ppb0.9757
Vdss2.499
Fu0.0168
Cyp1a2-inh0.959
Cyp1a2-sub0.399
Cyp2c19-inh0.908
Cyp2c19-sub0.12
Cl5.236
T120.132
H-ht0.044
Dili0.143
Roa0.3
Fdamdd0.249
Skinsen0.933
Ec0.026
Ei0.957
Respiratory0.848
Bcf2.641
Igc505.213
Lc505.968
Lc50dm5.951
Nr-ar0.031
Nr-ar-lbd0.005
Nr-ahr0.362
Nr-aromatase0.967
Nr-er0.658
Nr-er-lbd0.85
Nr-ppar-gamma0.604
Sr-are0.836
Sr-atad50.125
Sr-hse0.858
Sr-mmp0.965
Sr-p530.291
Vol341.331
Dense0.871
Flex0.583
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity0
Toxicophores1
Qed0.665
Synth2.22
Fsp30.45
Mce-1813
Natural product-likeness-0.03
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted